Mrv1652304062013082D          

 31 34  0  0  0  0            999 V2000
   -1.4498    0.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8295    0.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4314    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6520    2.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8399    2.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2475    0.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962    2.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4354    0.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5867    1.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9960    2.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9990    0.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1695    0.8237    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1838    2.1537    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5278    1.6682    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5596    1.8632    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7475    1.7180    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8111    0.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0914    1.2325    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9035    1.3777    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4672    0.9421    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3574    0.9689    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7013    1.4544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3399    1.8134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3429   -0.1741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3862    0.1460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8145    0.1340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    2.9296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0596    1.0374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8441    2.2740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6593    2.5383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3755    0.4579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 12  1  1  0  0  0  0
 13  4  1  0  0  0  0
 13 10  1  0  0  0  0
 14  6  1  0  0  0  0
 14 10  1  0  0  0  0
 15  5  1  0  0  0  0
 16  7  1  0  0  0  0
 16 15  1  0  0  0  0
 17 11  1  0  0  0  0
 18 15  1  0  0  0  0
 18 17  1  0  0  0  0
 19  2  1  1  0  0  0
 19  8  1  0  0  0  0
 19 13  1  0  0  0  0
 19 18  1  0  0  0  0
 20  3  1  1  0  0  0
 20 11  1  0  0  0  0
 20 16  1  0  0  0  0
 21  9  1  0  0  0  0
 21 12  1  1  0  0  0
 21 20  1  0  0  0  0
 12 22  1  1  0  0  0
 14 23  1  6  0  0  0
 24 17  2  0  0  0  0
 21 25  1  6  0  0  0
 12 26  1  1  0  0  0
 13 27  1  1  0  0  0
 14 28  1  1  0  0  0
 15 29  1  1  0  0  0
 16 30  1  6  0  0  0
 18 31  1  6  0  0  0
M  END
> <DATABASE_ID>
BMDB0096154

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H34O4/c1-12(22)21(25)9-7-16-15-5-4-13-10-14(23)6-8-19(13,2)18(15)17(24)11-20(16,21)3/h12-16,18,22-23,25H,4-11H2,1-3H3/t12-,13+,14+,15-,16-,18+,19-,20-,21-/m0/s1

> <INCHI_KEY>
WKFXHNDWEHDGQD-ZQRGSSBZSA-N

> <FORMULA>
C21H34O4

> <MOLECULAR_WEIGHT>
350.4923

> <EXACT_MASS>
350.245709576

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
40.08670408674714

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,5R,7R,10S,11S,14R,15S)-5,14-dihydroxy-14-[(1S)-1-hydroxyethyl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-17-one

> <ALOGPS_LOGP>
2.32

> <JCHEM_LOGP>
1.9307480140000004

> <ALOGPS_LOGS>
-3.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.105722347695167

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.403700221048158

> <JCHEM_PKA_STRONGEST_BASIC>
-1.356962067700766

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
95.89919999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.34e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,5R,7R,10S,11S,14R,15S)-5,14-dihydroxy-14-[(1S)-1-hydroxyethyl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-17-one

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0096154

> <GENERIC_NAME>
Pregnanetriolone

$$$$