Untitled Document-3
  Mrv0541 02231218552D          

 29 32  0  0  0  0            999 V2000
   -3.4141   -1.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4141   -2.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6996   -3.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9852   -2.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9852   -1.7676    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6996   -1.3551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2707   -3.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5562   -2.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5562   -1.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2707   -1.3551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1582   -1.3551    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1582   -0.5301    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5562   -0.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2707   -0.5301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9429   -1.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4278   -0.9426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9429   -0.2752    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1286   -3.0051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9852   -0.9426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2445    0.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2445   -2.1756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1978    0.5095    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6144    1.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0048    0.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2597    1.4656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0667    1.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3216    2.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7383    3.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1286    2.5933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
 12 20  1  1  0  0  0
 11 21  1  6  0  0  0
 17 22  1  1  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0001093

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@@]12CC[C@H]([C@H](C)CCC=C(C)C)[C@@]1(C)CCC1=C2CCC2CC(=O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C27H42O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h7,19-20,23-24H,6,8-17H2,1-5H3/t19-,20?,23-,24+,26+,27-/m1/s1

> <INCHI_KEY>
AUNLIRXIJAVBNM-YBXLEUBGSA-N

> <FORMULA>
C27H42O

> <MOLECULAR_WEIGHT>
382.6218

> <EXACT_MASS>
382.323565966

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
48.8468016188391

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,11R,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-5-one

> <ALOGPS_LOGP>
6.92

> <JCHEM_LOGP>
6.871152526333334

> <ALOGPS_LOGS>
-5.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.962530739976856

> <JCHEM_PKA_STRONGEST_BASIC>
-7.353211484801864

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
120.17179999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.11e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5a-cholesta-8,24-dien-3-one

> <JCHEM_VEBER_RULE>
1

> <BMDB_ID>
BMDB0001093

> <GENERIC_NAME>
5a-Cholesta-8,24-dien-3-one

> <SYNONYMS>
5alpha-cholesta-8,24-dien-3-one

$$$$