3D structure for Dextilidine (DB16731)

30131
  -OEChem-09212111393D

43 44  0     1  0  0  0  0  0999 V2000
    1.5387   -1.7442    0.0412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0323   -1.9360   -1.6416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1153    1.4481   -0.2902 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2835   -0.2466    0.0860 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5992    0.1291   -0.6883 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6582   -0.7654    1.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6332   -1.9524    1.4750 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7205    0.9216    0.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6973   -0.8954   -0.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3989   -1.4064   -0.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7024   -1.8320    0.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1804    1.4322   -1.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1588    1.4566    1.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5453    1.4194    1.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2160    1.8414   -1.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0895    2.4901   -1.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0678    2.5146    1.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5331    3.0313    0.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2838   -2.8278   -0.5234 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5111   -3.0782    0.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3575    0.1717   -1.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0316   -0.0285    2.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2440   -1.1342    2.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0992   -2.0513    2.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0819   -2.8839    1.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5088   -0.9029   -1.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5135   -2.5537    0.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8505    1.0238   -2.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8339    1.0920    2.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1218    0.5605    1.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2198    2.2723    1.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7206    1.6683    1.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4632    2.8952   -0.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1367    1.2678   -1.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9313    1.7758   -2.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4526    2.8921   -2.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4147    2.9360    2.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2412    3.8548    0.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6587   -3.7274   -0.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5866   -2.5694   -1.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1054   -3.9025   -0.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1365   -2.1805    0.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2240   -3.3196    1.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 19  1  0  0  0  0
  2 10  2  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  9  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 11  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 11  2  0  0  0  0
  9 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 16  1  0  0  0  0
 12 28  1  0  0  0  0
 13 17  2  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 18  2  0  0  0  0
 16 36  1  0  0  0  0
 17 18  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 20  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16731

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCOC(=O)[C@@]1(CCC=C[C@H]1N(C)C)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H23NO2/c1-4-20-16(19)17(14-10-6-5-7-11-14)13-9-8-12-15(17)18(2)3/h5-8,10-12,15H,4,9,13H2,1-3H3/t15-,17+/m1/s1

> <INCHI_KEY>
WDEFBBTXULIOBB-WBVHZDCISA-N

> <FORMULA>
C17H23NO2

> <MOLECULAR_WEIGHT>
273.376

> <EXACT_MASS>
273.172878985

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9756480710998205

> <JCHEM_AVERAGE_POLARIZABILITY>
30.749627732173963

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl (1S,2R)-2-(dimethylamino)-1-phenylcyclohex-3-ene-1-carboxylate

> <ALOGPS_LOGP>
3.16

> <JCHEM_LOGP>
3.354598059333333

> <ALOGPS_LOGS>
-3.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.602759823175465

> <JCHEM_POLAR_SURFACE_AREA>
29.540000000000003

> <JCHEM_REFRACTIVITY>
82.16450000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.81e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-{[(2S,3R,4R,5S,6R)-5-{[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy}-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-10-{[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy}-4-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde

> <JCHEM_VEBER_RULE>
1

$$$$

Similar Structures

Viewer powered by 3dmol.js

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 Dextilidine (DB16731)

Structure for Dextilidine (DB16731)