Mrv0541 02231220322D          

 27 30  0  0  1  0            999 V2000
    8.5780  -10.7449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1169  -10.7549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2720  -12.0272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6437   -9.5720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4106  -11.5913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2672   -9.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4259   -8.2444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8083   -8.3093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8382  -10.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9817   -9.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1952  -10.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5528   -9.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6961   -8.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6802   -9.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9817  -11.5913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5528  -11.5913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6961  -11.1788    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2672  -11.1788    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8382  -11.1788    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9817   -9.9413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4106   -9.9413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6961  -10.3538    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2672  -10.3538    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4106   -9.1163    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1952   -8.8613    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1238  -11.5913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3120   -7.9351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 17  5  1  6  0  0  0
 23  6  1  1  0  0  0
 24  7  1  1  0  0  0
 25  8  1  6  0  0  0
  9 19  1  0  0  0  0
  9 12  1  0  0  0  0
 10 20  1  0  0  0  0
 10 13  1  0  0  0  0
 11 21  1  0  0  0  0
 11 14  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 17  1  0  0  0  0
 18 15  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 22  1  0  0  0  0
 18 23  1  0  0  0  0
 19 26  1  6  0  0  0
 20 23  1  0  0  0  0
 20 22  1  0  0  0  0
 21 24  1  0  0  0  0
 21 22  1  0  0  0  0
 24 25  1  0  0  0  0
 25 27  1  1  0  0  0
 22  4  1  1  0  0  0
 18  3  1  1  0  0  0
 20  2  1  6  0  0  0
 21  1  1  6  0  0  0
M  END
> <DATABASE_ID>
BMDB0006013

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H36O2/c1-13-11-14-12-15(22)5-8-19(14,2)16-6-9-20(3)17(18(13)16)7-10-21(20,4)23/h13-18,22-23H,5-12H2,1-4H3/t13-,14-,15-,16+,17+,18-,19+,20+,21+/m1/s1

> <INCHI_KEY>
ZWQUPIDNCOVROC-HEEAJRSSSA-N

> <FORMULA>
C21H36O2

> <MOLECULAR_WEIGHT>
320.5093

> <EXACT_MASS>
320.271530396

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
38.6415811902795

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,5R,7R,9R,10R,11S,14S,15S)-2,9,14,15-tetramethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,14-diol

> <ALOGPS_LOGP>
4.23

> <JCHEM_LOGP>
3.771352595666668

> <ALOGPS_LOGS>
-5.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.29639035216565

> <JCHEM_PKA_STRONGEST_BASIC>
-0.46803970759711555

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
93.81799999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.20e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,5R,7R,9R,10R,11S,14S,15S)-2,9,14,15-tetramethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,14-diol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0006013

> <GENERIC_NAME>
7a,17-dimethyl-5b-Androstane-3a,17b-diol

> <SYNONYMS>
(3a,5b,7a,17b)-7,17-dimethyl-Androstane-3,17-diol; 7a,17a-Dimethyl-5b-androstane-3a,17b-diol

$$$$