3D structure for D-alpha-Tocopherol acetate (DB14002)

86472
  -OEChem-04101812243D

86 87  0     1  0  0  0  0  0999 V2000
   -0.0840   -1.6877   -0.1204 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0148    0.1875   -1.1187 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    2.0776    0.1771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3029   -2.7089    0.8713 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7804   -2.5931    1.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5689   -2.4888    2.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6767   -2.3478    0.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1109   -1.9440   -0.6989 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1513   -2.2671    0.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0478   -2.4426    1.7611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7969   -0.5731   -1.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0795   -4.0851    0.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2623   -1.5722    0.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2040   -1.2578   -0.3021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8750    0.5984   -0.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5816    1.9610   -0.9935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5763    3.1840   -0.0469 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0420   -3.0800   -1.7262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6162    2.9794    1.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5456   -1.0888    0.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4228   -0.4421   -1.4159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1416    2.7549    0.7834 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7008    0.0436   -1.6887 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7628   -0.2826   -0.8486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2108    4.4328   -0.8597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2023    2.4963    1.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7055   -1.4220    1.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2825   -0.0809   -2.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2630    2.1903    1.6040 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9377    0.9178   -2.8790 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1188    1.8872    2.8341 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8624    3.3712    0.8362 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993    1.4270   -0.5259 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6922    1.8555   -0.8811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9104   -1.7356    1.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1051   -3.4812    1.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3042   -1.5263    2.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3886   -3.2653    2.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5451   -3.1480   -0.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3919   -1.4068   -0.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1310   -1.9147   -0.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4457   -3.2308    0.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2784   -1.5365    1.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5892   -2.0546    2.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4211   -3.4517    1.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5244   -0.3956   -2.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8162   -0.5844   -1.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3208   -4.8968    0.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9591   -4.2163   -0.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6751   -4.2144   -0.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1458    0.4308    0.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8668    0.6244    0.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6226    1.8994   -1.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3357    2.1360   -1.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5882    3.3180    0.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8356   -2.9561   -2.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1850   -4.0563   -1.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0919   -3.0905   -2.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9691    2.1497    1.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6766    3.8670    1.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7864    3.6353    0.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0547    1.9028    0.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2512    4.3243   -1.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1552    5.3140   -0.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9735    4.6281   -1.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5987    1.6472    2.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2383    3.3619    2.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6967   -0.7793    2.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6715   -1.2990    0.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6771   -2.4700    1.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3114    0.9797   -2.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6961   -0.2286   -1.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3154   -0.6880   -3.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2821    1.3094    0.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4131    0.5393   -3.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9930    0.9632   -3.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6016    1.9385   -2.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1549    2.7450    3.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1449    1.6378    2.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7111    1.0341    3.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7588    4.3075    1.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3889    3.4970   -0.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9294    3.2080    0.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4099    1.1190   -0.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7781    1.9682   -1.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9065    2.8192   -0.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 14  1  0  0  0  0
  2 24  1  0  0  0  0
  2 33  1  0  0  0  0
  3 33  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5 35  1  0  0  0  0
  5 36  1  0  0  0  0
  6 10  1  0  0  0  0
  6 37  1  0  0  0  0
  6 38  1  0  0  0  0
  7  9  1  0  0  0  0
  7 39  1  0  0  0  0
  7 40  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 18  1  0  0  0  0
  8 41  1  0  0  0  0
  9 42  1  0  0  0  0
  9 43  1  0  0  0  0
 10 13  1  0  0  0  0
 10 44  1  0  0  0  0
 10 45  1  0  0  0  0
 11 15  1  0  0  0  0
 11 46  1  0  0  0  0
 11 47  1  0  0  0  0
 12 48  1  0  0  0  0
 12 49  1  0  0  0  0
 12 50  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  2  0  0  0  0
 14 21  2  0  0  0  0
 15 16  1  0  0  0  0
 15 51  1  0  0  0  0
 15 52  1  0  0  0  0
 16 17  1  0  0  0  0
 16 53  1  0  0  0  0
 16 54  1  0  0  0  0
 17 19  1  0  0  0  0
 17 25  1  0  0  0  0
 17 55  1  0  0  0  0
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 18 57  1  0  0  0  0
 18 58  1  0  0  0  0
 19 22  1  0  0  0  0
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 19 60  1  0  0  0  0
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 20 27  1  0  0  0  0
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 21 28  1  0  0  0  0
 22 26  1  0  0  0  0
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 26 29  1  0  0  0  0
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 26 67  1  0  0  0  0
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 29 32  1  0  0  0  0
 29 74  1  0  0  0  0
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 30 76  1  0  0  0  0
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 31 78  1  0  0  0  0
 31 79  1  0  0  0  0
 31 80  1  0  0  0  0
 32 81  1  0  0  0  0
 32 82  1  0  0  0  0
 32 83  1  0  0  0  0
 33 34  1  0  0  0  0
 34 84  1  0  0  0  0
 34 85  1  0  0  0  0
 34 86  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14002

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ZAKOWWREFLAJOT-CEFNRUSXSA-N/SDF?record_type=3d

> <SMILES>
CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCC2=C(C)C(OC(C)=O)=C(C)C(C)=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C31H52O3/c1-21(2)13-10-14-22(3)15-11-16-23(4)17-12-19-31(9)20-18-28-26(7)29(33-27(8)32)24(5)25(6)30(28)34-31/h21-23H,10-20H2,1-9H3/t22-,23-,31-/m1/s1

> <INCHI_KEY>
ZAKOWWREFLAJOT-CEFNRUSXSA-N

> <FORMULA>
C31H52O3

> <MOLECULAR_WEIGHT>
472.7428

> <EXACT_MASS>
472.39164553

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
60.48235944908521

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-1-benzopyran-6-yl acetate

> <ALOGPS_LOGP>
9.19

> <JCHEM_LOGP>
10.418543556000001

> <ALOGPS_LOGS>
-8.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.8567558795249655

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
144.52559999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.93e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tocopheryl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for D-alpha-Tocopherol acetate (DB14002)

Structure for D-alpha-Tocopherol acetate (DB14002)