Mrv1652305271900102D          

 33 36  0  0  1  0            999 V2000
   14.5168  -10.4113    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5168  -11.2363    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8023   -9.9988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8023  -11.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0879  -10.4113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0878  -11.2363    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.9457  -10.4113    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.9457  -11.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2313   -9.9988    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.2313  -11.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6602   -9.1738    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.6602   -9.9988    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.9457   -8.7613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2313   -9.1738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4448   -8.9188    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.9298   -9.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4448  -10.2537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6164   -8.1118    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.0033   -7.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4010   -7.8569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0141   -8.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7987   -8.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4118   -8.7060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1965   -8.4511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2403   -9.5130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6539  -10.7670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2136  -10.6970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2060   -9.1869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5005   -9.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5144  -12.0394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4170  -11.6898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9407   -9.6623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6539   -8.3759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  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
 15 18  1  0  0  0  0
 18 19  1  6  0  0  0
 20 18  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 23 25  1  0  0  0  0
 12 26  1  6  0  0  0
  9 27  1  6  0  0  0
 15 28  1  6  0  0  0
  1 29  1  1  0  0  0
  2 30  1  6  0  0  0
  6 31  1  6  0  0  0
  7 32  1  1  0  0  0
 11 33  1  1  0  0  0
M  END
> <DATABASE_ID>
FDB022694

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C27H48O/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/h18-25,28H,6-17H2,1-5H3/t19-,20+,21-,22+,23-,24+,25+,26+,27-/m1/s1

> <INCHI_KEY>
QYIXCDOBOSTCEI-FBVYSKEZSA-N

> <FORMULA>
C27H48O

> <MOLECULAR_WEIGHT>
388.6694

> <EXACT_MASS>
388.370516158

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
51.1206246018382

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
7.02

> <JCHEM_LOGP>
7.518468512000003

> <ALOGPS_LOGS>
-7.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.296396321121705

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3569562491413656

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
119.76649999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.51e-05 g/l

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

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB022694

> <GENERIC_NAME>
Epi-coprostanol

$$$$