3D structure for (3R,4S,5S,7R,9E,11R,12R)-12-ETHYL-4-HYDROXY-3,5,7,11-TETRAMETHYLOXACYCLODODEC-9-ENE-2,8-DIONE (DB07703)

5282031
  -OEChem-10051721073D

49 49  0     1  0  0  0  0  0999 V2000
    1.5460    0.7051   -0.4243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6203    2.7551   -0.6524 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1312    2.0624    1.3965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5444   -3.0067    1.3701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0343    0.7625    0.6011 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5894    2.1882    0.1571 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4366   -0.1364   -0.5962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2409    2.2328   -0.5989 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6736   -1.6221   -0.2449 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2024    0.8829    1.5934 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5401   -0.0740    0.2858 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3377   -1.5670   -0.0793 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8843    1.6811    0.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1494    3.6509   -1.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4492   -2.3062    0.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1337   -2.4067   -1.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9165    0.4650   -0.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9728   -1.9918    0.4334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1381   -2.0986   -0.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619   -1.8578   -1.5694 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0230   -0.3187    0.5954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2030    0.3014    1.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4955    2.8232    1.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6700   -0.0738   -1.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3542    0.2612   -1.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3223    1.6413   -1.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4743   -1.6829    0.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9658    1.5945    2.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1233    1.2140    1.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4074   -0.0780    2.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3973    0.0366    1.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0599   -2.1791    0.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1291    3.6550   -1.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5795    4.0675   -1.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2116    4.3209   -0.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4002   -2.3553   -2.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2805   -3.4642   -1.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0830   -2.0126   -1.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9787    1.5169    0.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0631    0.4740   -1.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3884    2.9263   -0.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9095   -2.1287    1.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1438   -1.8998   -1.3726 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6125   -1.7177   -1.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3080   -2.8971   -1.8075 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9622   -1.2061   -2.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8554   -0.3909    1.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1223   -1.3287    0.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9828    0.1854    0.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2  6  1  0  0  0  0
  2 41  1  0  0  0  0
  3 13  2  0  0  0  0
  4 15  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 26  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 11 31  1  0  0  0  0
 12 18  1  0  0  0  0
 12 20  1  0  0  0  0
 12 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 19  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 21  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 19  2  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07703

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]1(C)C[C@]([H])(C)[C@]([H])(O)[C@@]([H])(C)C(=O)O[C@]([H])(CC)[C@]([H])(C)\C=C\C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H28O4/c1-6-15-10(2)7-8-14(18)11(3)9-12(4)16(19)13(5)17(20)21-15/h7-8,10-13,15-16,19H,6,9H2,1-5H3/b8-7+/t10-,11-,12+,13-,15-,16+/m1/s1

> <INCHI_KEY>
NZUJVBSYQXETNF-PQWITYJESA-N

> <FORMULA>
C17H28O4

> <MOLECULAR_WEIGHT>
296.4018

> <EXACT_MASS>
296.198759384

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.513796225396141e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
33.24464552154993

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R,4S,5S,7R,9E,11R,12R)-12-ethyl-4-hydroxy-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione

> <ALOGPS_LOGP>
2.60

> <JCHEM_LOGP>
3.6043422870000006

> <ALOGPS_LOGS>
-3.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.6824975724478

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.45334808581697

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0377933682785656

> <JCHEM_POLAR_SURFACE_AREA>
63.60000000000001

> <JCHEM_REFRACTIVITY>
82.80030000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.45e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <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 (3R,4S,5S,7R,9E,11R,12R)-12-ETHYL-4-HYDROXY-3,5,7,11-TETRAMETHYLOXACYCLODODEC-9-ENE-2,8-DIONE (DB07703)

Structure for (3R,4S,5S,7R,9E,11R,12R)-12-ETHYL-4-HYDROXY-3,5,7,11-TETRAMETHYLOXACYCLODODEC-9-ENE-2,8-DIONE (DB07703)