Mrv0541 02251208182D          

 22 25  0  0  1  0            999 V2000
    8.1395  -10.1833    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1395  -11.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4249   -9.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4249  -11.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7105  -10.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7105  -11.0083    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5684  -10.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5684  -11.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539   -9.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539  -11.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2830   -8.9458    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2830   -9.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5684   -8.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8540   -8.9458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0676   -8.6908    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5525   -9.3583    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0677  -10.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9960  -11.4208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3775   -9.3582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3225   -7.9062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395   -9.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3693   -8.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
 10  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 10  2  0  0  0  0
  2  1  1  0  0  0  0
 13 11  1  0  0  0  0
  7 12  1  0  0  0  0
 14 13  1  0  0  0  0
  9  7  1  0  0  0  0
  9 14  1  0  0  0  0
 15 11  1  0  0  0  0
 12 11  1  0  0  0  0
 16 15  1  0  0  0  0
 17 12  1  0  0  0  0
 17 16  1  0  0  0  0
  6 18  1  6  0  0  0
 16 19  1  1  0  0  0
 15 20  1  1  0  0  0
  1 21  1  1  0  0  0
 11 22  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM041132

> <DATABASE_NAME>
chemdb

> <SMILES>
C[C@]12CCC3C(CC=C4C[C@H](O)CC[C@]34C)C1C[C@H](O)[C@@H]2O

> <INCHI_IDENTIFIER>
InChI=1S/C19H30O3/c1-18-7-5-12(20)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(21)17(19)22/h3,12-17,20-22H,4-10H2,1-2H3/t12-,13?,14?,15?,16+,17+,18+,19+/m1/s1

> <INCHI_KEY>
GUGSXATYPSGVAY-YAUITSCLSA-N

> <FORMULA>
C19H30O3

> <MOLECULAR_WEIGHT>
306.4397

> <EXACT_MASS>
306.219494826

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
35.372517805101566

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,5R,13S,14R,15S)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-ene-5,13,14-triol

> <ALOGPS_LOGP>
2.17

> <JCHEM_LOGP>
1.723273742666667

> <ALOGPS_LOGS>
-3.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.159249456373555

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.623893402267957

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3972437702926341

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
86.8427

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.91e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,5R,13S,14R,15S)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-ene-5,13,14-triol

> <JCHEM_VEBER_RULE>
0

> <NAME>
5-Androstene-3alpha,16beta,17beta-triol

$$$$