Mrv0541 02251208172D          

 22 25  0  0  1  0            999 V2000
    5.0979  -13.1950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0979  -14.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3834  -12.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3834  -14.4325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6690  -13.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6690  -14.0200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5269  -13.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5269  -14.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8124  -12.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8124  -14.4325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2415  -11.9575    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2415  -12.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5269  -11.5450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8125  -11.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0260  -11.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5110  -12.3700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0261  -13.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0979  -12.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3277  -11.1371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2810  -10.9180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9545  -14.4325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3360  -12.3700    0.0000 O   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  1  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
  1 18  1  1  0  0  0
 11 19  1  1  0  0  0
 20 15  2  0  0  0  0
  6 21  1  6  0  0  0
 16 22  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM041122

> <DATABASE_NAME>
chemdb

> <SMILES>
C[C@]12CCC3C(CCC4C[C@H](O)CC[C@]34C)C1C[C@@H](O)C2=O

> <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/h11-16,20-21H,3-10H2,1-2H3/t11?,12-,13?,14?,15?,16-,18+,19+/m1/s1

> <INCHI_KEY>
HLQYTKUIIJTNHH-LIEJGXIJSA-N

> <FORMULA>
C19H30O3

> <MOLECULAR_WEIGHT>
306.4397

> <EXACT_MASS>
306.219494826

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
35.31926516028542

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,5R,13R,15S)-5,13-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-one

> <ALOGPS_LOGP>
2.82

> <JCHEM_LOGP>
2.896218616

> <ALOGPS_LOGS>
-3.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.296396321120493

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.382232174468555

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3569561658047151

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
85.30109999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.85e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,5R,13R,15S)-5,13-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
16-alpha-Hydroxyandrosterone

$$$$