Mrv0541 02231219102D          

 29 32  0  0  1  0            999 V2000
   14.2722  -11.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2722  -12.1319    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.9867  -12.5444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7011  -12.1319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7011  -11.3069    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.9867  -10.8944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4157  -12.5444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1301  -12.1319    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.1301  -11.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4157  -10.8944    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.8446  -10.8944    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.8446  -10.0694    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.1301   -9.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4157  -10.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6292  -11.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1142  -10.4819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6292   -9.8145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.8842   -9.0299    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.6911   -8.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2432   -9.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3321   -8.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0501   -9.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6021   -9.9130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4092   -9.7415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3473  -10.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5578  -12.5444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7011  -10.4819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9308   -9.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8446  -12.5444    0.0000 O   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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  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  5  1  0  0  0  0
 11  9  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  1  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  1  0  0  0
 17 12  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
  2 26  1  1  0  0  0
  5 27  1  1  0  0  0
 12 28  1  1  0  0  0
  8 29  1  6  0  0  0
M  END
> <DATABASE_ID>
FDB022655

> <DATABASE_NAME>
foodb

> <SMILES>
CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2C3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C27H46O2/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/h16-18,20-25,28-29H,6-15H2,1-5H3/t18-,20+,21-,22-,23+,24-,25?,26+,27-/m1/s1

> <INCHI_KEY>
OYXZMSRRJOYLLO-AWBHSAGMSA-N

> <FORMULA>
C27H46O2

> <MOLECULAR_WEIGHT>
402.6529

> <EXACT_MASS>
402.349780716

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
50.32067922954045

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,5S,9S,11R,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-ene-5,9-diol

> <ALOGPS_LOGP>
5.61

> <JCHEM_LOGP>
5.960031693666668

> <ALOGPS_LOGS>
-5.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.197128213956123

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.204233421519334

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8269276784512555

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
122.05499999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.76e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5S,9S,11R,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-ene-5,9-diol

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022655

> <GENERIC_NAME>
7a-Hydroxycholesterol

$$$$