Mrv1652310251916462D          

 32 35  0  0  1  0            999 V2000
   15.0865  -16.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0865  -17.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8009  -18.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5154  -17.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5154  -16.9659    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.8009  -16.5535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2298  -18.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9442  -17.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9442  -16.9659    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.2298  -16.5535    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.9442  -15.3160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2298  -15.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3720  -18.2034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2298  -17.3785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6587  -17.3785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5154  -16.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9442  -16.1410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6587  -14.9035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6587  -15.7285    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.6587  -16.5534    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.4433  -16.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9282  -16.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4433  -15.4735    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.4433  -14.6485    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.1602  -14.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8659  -14.6421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5651  -14.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2675  -14.6441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9684  -14.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2675  -15.4733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7312  -14.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1718  -15.0528    0.0000 H   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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  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  1  0  0  0  0
  5 10  1  0  0  0  0
 11 12  1  0  0  0  0
 10 12  1  0  0  0  0
  2 13  2  0  0  0  0
 10 14  1  6  0  0  0
  5 16  1  1  0  0  0
  9 17  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 24 31  1  6  0  0  0
 23 32  1  6  0  0  0
 23 19  1  0  0  0  0
 23 22  1  0  0  0  0
  9 20  1  0  0  0  0
 20 15  1  6  0  0  0
 19 11  1  0  0  0  0
 19 18  1  1  0  0  0
M  END
> <DATABASE_ID>
FDB022319

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C

> <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/h17-19,22-25H,6-16H2,1-5H3/t19-,22+,23-,24+,25+,26+,27-/m1/s1

> <INCHI_KEY>
NYOXRYYXRWJDKP-GYKMGIIDSA-N

> <FORMULA>
C27H44O

> <MOLECULAR_WEIGHT>
384.6377

> <EXACT_MASS>
384.33921603

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
49.790733935790115

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one

> <ALOGPS_LOGP>
6.57

> <JCHEM_LOGP>
7.680134978666665

> <ALOGPS_LOGS>
-7.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.087826253912564

> <JCHEM_PKA_STRONGEST_BASIC>
-4.817440235063846

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
119.56509999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.27e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB022319

> <GENERIC_NAME>
Cholestenone

$$$$