3D structure for 16,17-Androstene-3-Ol (DB01889)

101989
  -OEChem-10051719443D

50 53  0     1  0  0  0  0  0999 V2000
   -4.4684    0.2882    1.6122 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0076   -0.4760    0.2616 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4479   -0.4348   -0.3349 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8955    0.6889   -0.2947 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2691    0.5865    0.3695 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0415    0.9749   -0.0128 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9806   -0.7415    0.0275 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7091   -1.8608    0.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2407    2.0538   -0.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1889    2.1153   -0.5834 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1658   -1.8640    0.6775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3523   -1.4961    0.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5156    1.1134   -0.4307 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3326    1.6599    0.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4256   -0.7227   -1.8581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8353   -1.3727   -0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3876    0.0326    0.2100 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3362   -0.4258    0.6070 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1822   -1.0203   -1.4790 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5438    0.9014    0.6261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997   -0.2896    1.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0181    0.5807   -1.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0725    0.6024    1.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0188    1.0961    1.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6962   -2.2229   -0.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1511   -2.5982    0.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8319    2.8458   -0.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2294    2.2713    1.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6261    3.0817   -0.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1805    2.0850   -1.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1601   -1.7491    1.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6222   -2.8408    0.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2562   -1.4077    1.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0213   -2.5090    0.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8801    2.0994   -0.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6121    1.0741   -1.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1445    2.5403    0.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4371    1.9650   -0.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7571   -0.0541   -2.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1000   -1.7478   -2.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4123   -0.6158   -2.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9782   -1.6546   -1.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4006   -2.0963    0.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4056    0.1031   -0.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0746   -1.1660    0.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7227   -0.2110   -1.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7666   -1.9374   -1.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2407   -1.1524   -2.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4662    1.3716    0.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0485   -0.3885    2.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 50  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2 21  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 23  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  6 24  1  0  0  0  0
  7 11  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 16  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 17  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 20  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 17  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 20  2  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 49  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01889

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H30O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h3,9,13-17,20H,4-8,10-12H2,1-2H3/t13-,14+,15-,16-,17-,18-,19-/m0/s1

> <INCHI_KEY>
KRVXMNNRSSQZJP-PHFHYRSDSA-N

> <FORMULA>
C19H30O

> <MOLECULAR_WEIGHT>
274.4409

> <EXACT_MASS>
274.229665582

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
4.39080531914679e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
33.66968019841896

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3aS,3bR,5aS,7R,9aS,9bS,11aR)-9a,11a-dimethyl-3H,3aH,3bH,4H,5H,5aH,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-ol

> <ALOGPS_LOGP>
5.13

> <JCHEM_LOGP>
4.072646241333334

> <ALOGPS_LOGS>
-5.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.29639632111979

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3569562491422038

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
84.23230000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.55e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$

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 16,17-Androstene-3-Ol (DB01889)

Structure for 16,17-Androstene-3-Ol (DB01889)