3D structure for 17alpha-methyl-3beta,17beta-dihydroxyandrost-4-ene (DB01474)

69259387
  -OEChem-10051723583D

54 57  0     1  0  0  0  0  0999 V2000
   -5.0284   -0.9317    0.2053 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9472    0.1167   -0.4946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6034   -0.5011    0.1910 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8195    0.7620   -0.2263 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4051    0.8152    0.3664 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3913   -0.4412   -0.1095 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9935   -0.2026   -0.4515 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8776   -0.4550    0.4126 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8377   -1.7245   -0.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3844   -1.7571    0.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7841    1.9003    0.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1797    1.3187   -0.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3288    2.0985   -0.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5284    0.9011    0.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7681   -0.6466    1.7326 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7492    2.1314    0.5032 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6483   -1.6083   -0.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1095   -0.5251   -1.9468 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9512   -0.6915    1.9397 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1621   -1.4452   -0.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7313    1.0217   -0.4846 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5980   -0.1358   -0.8789 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6941    0.7584   -1.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4736    0.8179    1.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4501   -0.3609   -1.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8016   -1.7130   -1.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3492   -2.6517   -0.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3813   -1.9855    1.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1188   -2.5969   -0.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5882    2.7843   -0.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7119    2.2074    1.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8501    1.5120    0.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6224    1.8173   -1.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2112    2.9786    0.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573    2.1783   -1.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2881   -1.5804    1.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8145   -0.6711    2.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3511    0.1705    2.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7189    2.2017    1.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2419    3.0459    0.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3781   -2.5791    0.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3607   -1.6513   -1.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0358   -1.6042   -2.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3535   -0.0182   -2.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0949   -0.2295   -2.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6360   -1.7056    2.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3201    0.0042    2.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9729   -0.5656    2.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5064   -1.4944    0.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6536   -2.2844   -0.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1247    2.0126   -0.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8819   -0.6109   -0.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5758   -0.2259   -1.9712 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4848   -0.6337   -0.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 52  1  0  0  0  0
  2 22  1  0  0  0  0
  2 54  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 25  1  0  0  0  0
  7 12  1  0  0  0  0
  7 18  1  0  0  0  0
  8 14  1  0  0  0  0
  8 17  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  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
 11 12  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 16  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 16  1  0  0  0  0
 14 21  2  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 20  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 22  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 22  1  0  0  0  0
 21 51  1  0  0  0  0
 22 53  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01474

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h12,14-17,21-22H,4-11H2,1-3H3/t14-,15+,16-,17-,18-,19-,20-/m0/s1

> <INCHI_KEY>
BNUOCVTVOYWNJC-DTMQFJJTSA-N

> <FORMULA>
C20H32O2

> <MOLECULAR_WEIGHT>
304.474

> <EXACT_MASS>
304.24023027

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
36.136072748396415

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,5S,10R,11S,14S,15S)-2,14,15-trimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-ene-5,14-diol

> <ALOGPS_LOGP>
3.52

> <JCHEM_LOGP>
3.2346614780000005

> <ALOGPS_LOGS>
-3.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.504415926529536

> <JCHEM_PKA_STRONGEST_BASIC>
-0.500012057072685

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
89.9654

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5S,10R,11S,14S,15S)-2,14,15-trimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-ene-5,14-diol

> <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 17alpha-methyl-3beta,17beta-dihydroxyandrost-4-ene (DB01474)

Structure for 17alpha-methyl-3beta,17beta-dihydroxyandrost-4-ene (DB01474)