Mrv1652304202021222D          

 29 32  0  0  1  0            999 V2000
    8.4775  -15.8986    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4775  -16.7236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7629  -15.4861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7629  -17.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0485  -15.8986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0485  -16.7236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9065  -15.8986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9065  -16.7236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1919  -15.4861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1919  -17.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6210  -14.6611    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6210  -15.4861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9065  -14.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1920  -14.6611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4055  -14.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8904  -15.0736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4057  -15.7411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6605  -13.6216    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4675  -13.4501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1085  -13.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0195  -14.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8265  -13.8917    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.3785  -14.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0814  -13.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1235  -15.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1855  -14.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3340  -17.1361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4774  -15.0736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7072  -13.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  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  1  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
 18 20  1  6  0  0  0
 21 19  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 22 24  1  1  0  0  0
 25 23  1  0  0  0  0
 26 23  1  0  0  0  0
  6 27  2  0  0  0  0
  1 28  1  1  0  0  0
 11 29  1  1  0  0  0
M  END
> <DATABASE_ID>
FDB112305

> <DATABASE_NAME>
foodb

> <SMILES>
CC(C)[C@H](C)CC[C@@H](C)C1CCC2C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h17-20,23-26H,7-16H2,1-6H3/t19-,20-,23?,24?,25?,26?,27+,28-/m1/s1

> <INCHI_KEY>
QQIOPZFVTIHASB-PHOXBLGLSA-N

> <FORMULA>
C28H46O

> <MOLECULAR_WEIGHT>
398.6642

> <EXACT_MASS>
398.354866094

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
51.19191361336423

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,15R)-14-[(2R,5R)-5,6-dimethylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one

> <ALOGPS_LOGP>
6.40

> <JCHEM_LOGP>
7.967154075000002

> <ALOGPS_LOGS>
-7.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.087826253912493

> <JCHEM_PKA_STRONGEST_BASIC>
-4.817440235063846

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
124.11369999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.92e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,15R)-14-[(2R,5R)-5,6-dimethylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB112305

> <GENERIC_NAME>
Campest-4-en-3-one

$$$$