Mrv1652310111700402D          

 28 31  0  0  0  0            999 V2000
    3.8779   -3.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923   -2.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4502   -2.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7872   -1.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3053   -2.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0213   -2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3068   -3.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7357   -3.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6364   -3.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8294   -4.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2509   -4.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0579   -4.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4012   -1.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9803   -2.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942   -1.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1733   -2.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6983   -2.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923   -2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4502   -2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8913   -3.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9532   -2.1712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2774   -3.4704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1647   -3.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4704   -3.6419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5323   -2.6857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3393   -2.5142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9184   -3.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7602   -1.9996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
 10  9  1  0  0  0  0
 12 11  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 18  1  1  0  0  0  0
 18  2  1  0  0  0  0
 18  7  1  0  0  0  0
 19  3  1  0  0  0  0
 19  8  1  0  0  0  0
 20  9  2  0  0  0  0
 20 17  1  0  0  0  0
 21 13  1  0  0  0  0
 21 17  1  0  0  0  0
 22 10  1  0  0  0  0
 23 11  1  0  0  0  0
 23 19  1  0  0  0  0
 24 12  1  0  0  0  0
 24 22  1  0  0  0  0
 25 14  1  0  0  0  0
 25 22  1  0  0  0  0
 26  4  1  0  0  0  0
 26 15  1  0  0  0  0
 26 20  1  0  0  0  0
 26 25  1  0  0  0  0
 27  5  1  0  0  0  0
 27 16  1  0  0  0  0
 27 23  1  0  0  0  0
 27 24  1  0  0  0  0
 28 21  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB013269

> <DATABASE_NAME>
foodb

> <SMILES>
CC(C)CCCC(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C27H46O/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/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3

> <INCHI_KEY>
HVYWMOMLDIMFJA-UHFFFAOYSA-N

> <FORMULA>
C27H46O

> <MOLECULAR_WEIGHT>
386.6535

> <EXACT_MASS>
386.354866094

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
50.17813297327456

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
7.02

> <JCHEM_LOGP>
7.112889030666665

> <ALOGPS_LOGS>
-7.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.20428950550382

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3972437702926293

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
120.61649999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.79e-05 g/l

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

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB013269

> <GENERIC_NAME>
Cholesterol

$$$$