Mrv1652305271900012D          

 32 35  0  0  1  0            999 V2000
   10.6257  -10.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6257   -9.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3402   -9.5057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3402  -11.1556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0546  -10.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7690  -11.1556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4835  -10.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4835   -9.9182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.1980   -9.5057    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.9826   -9.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4675   -9.0932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9826   -8.4257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2375   -7.6411    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.0344   -7.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2479   -6.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0448   -6.4172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2583   -5.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0552   -5.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6750   -5.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6542   -7.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1980   -8.6807    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.1980   -7.8557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4835   -8.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7690   -8.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7690   -9.5057    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0546   -9.9182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0546   -9.0932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1980  -11.1556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9112  -11.1556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7690  -10.3306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4835   -9.0932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1980  -10.3306    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
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  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
 10 11  1  0  0  0  0
 12 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 13 20  1  6  0  0  0
 12 21  1  0  0  0  0
  9 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
  8 25  1  0  0  0  0
 25 26  1  0  0  0  0
  3 26  1  0  0  0  0
  5 26  1  0  0  0  0
 26 27  1  1  0  0  0
  7 28  2  0  0  0  0
  1 29  1  0  0  0  0
 25 30  1  6  0  0  0
  8 31  1  1  0  0  0
  9 32  1  6  0  0  0
M  END
> <DATABASE_ID>
FDB022079

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@@]12CCC([C@H](C)CCCC(C)C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C(=O)C=C2CC(O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h16-18,20-23,25,28H,6-15H2,1-5H3/t18-,20?,21?,22+,23+,25+,26+,27-/m1/s1

> <INCHI_KEY>
YIKKMWSQVKJCOP-QJFKPLHKSA-N

> <FORMULA>
C27H44O2

> <MOLECULAR_WEIGHT>
400.6371

> <EXACT_MASS>
400.334130652

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
50.899336770648944

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,10S,11S,15R)-5-hydroxy-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-9-one

> <ALOGPS_LOGP>
5.80

> <JCHEM_LOGP>
6.5493836336666655

> <ALOGPS_LOGS>
-6.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.270745923091404

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.38833010663574

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3680983533849056

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
121.26049999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.08e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,10S,11S,15R)-5-hydroxy-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-9-one

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB022079

> <GENERIC_NAME>
7-Ketocholesterol

$$$$