Mrv0541 02231220312D          

 21 24  0  0  0  0            999 V2000
   10.6982   -5.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7379   -7.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8743   -6.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4892   -9.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1961   -9.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1503   -7.3664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6774   -8.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3239   -8.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4449   -7.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0309   -7.8527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1518   -6.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0604   -9.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8944   -5.9186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7674   -9.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3387   -9.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1814   -8.2267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6536   -6.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8883   -7.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4596   -7.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7526   -8.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8736   -6.9766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6  7  1  0  0  0  0
  7 18  1  0  0  0  0
  8 15  1  0  0  0  0
  8 10  1  0  0  0  0
  9 19  1  0  0  0  0
  9 11  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 20  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 21  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0005943

> <DATABASE_NAME>
bmdb

> <SMILES>
CCC1CCC2C3CCC4CCCCC4(C)C3CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C21H36/c1-4-15-9-11-18-17-10-8-16-7-5-6-13-20(16,2)19(17)12-14-21(15,18)3/h15-19H,4-14H2,1-3H3

> <INCHI_KEY>
JWMFYGXQPXQEEM-UHFFFAOYSA-N

> <FORMULA>
C21H36

> <MOLECULAR_WEIGHT>
288.5105

> <EXACT_MASS>
288.281701152

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
37.6107065646284

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-ethyl-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane

> <ALOGPS_LOGP>
6.69

> <JCHEM_LOGP>
6.552874186333335

> <ALOGPS_LOGS>
-7.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
90.59579999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.37e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pregnane

> <JCHEM_VEBER_RULE>
1

> <BMDB_ID>
BMDB0005943

> <GENERIC_NAME>
5b-Pregnanediol

> <SYNONYMS>
5b-pregnanediol; 5beta-Pregnanediol

$$$$