Mrv0541 02241203482D          

 28 31  0  0  1  0            999 V2000
    9.2229  -11.7041    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2229  -12.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5084  -11.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5084  -12.9416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7940  -11.7041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7940  -12.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6519  -11.7041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6519  -12.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9374  -11.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9374  -12.9416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3665  -10.4666    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3665  -11.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6519  -10.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9375  -10.4666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1510  -10.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6360  -10.8791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1511  -11.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4060   -9.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2130   -9.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8539   -8.8139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7650   -9.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5720   -9.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1240  -10.3102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9309  -10.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8690  -11.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2229  -10.8791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3831   -9.6461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0795  -12.9416    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  2  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
 18 15  1  0  0  0  0
 19 18  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 23  1  0  0  0  0
  1 26  1  1  0  0  0
 11 27  1  1  0  0  0
 28  6  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0012178

> <DATABASE_NAME>
bmdb

> <SMILES>
CC(C)CCCC(C)C1CCC2C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)CC1CC3

> <INCHI_IDENTIFIER>
InChI=1S/C27H44O/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/h18-20,23-24H,6-17H2,1-5H3/t19?,20?,23?,24?,26-,27+/m0/s1

> <INCHI_KEY>
RZSXSHNNQBIPTL-HJWVNVQISA-N

> <FORMULA>
C27H44O

> <MOLECULAR_WEIGHT>
384.6377

> <EXACT_MASS>
384.33921603

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
49.00210969441609

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
6.81

> <JCHEM_LOGP>
7.2767320076666655

> <ALOGPS_LOGS>
-6.20

> <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>
119.32179999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.45e-04 g/l

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

> <JCHEM_VEBER_RULE>
1

> <BMDB_ID>
BMDB0012178

> <GENERIC_NAME>
5Alpha-cholesta-8-en-3-one

$$$$