Mrv1652305271900002D          

 33 36  0  0  1  0            999 V2000
    9.8744   -7.4049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8744   -8.2299    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1599   -6.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1599   -8.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4455   -7.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4454   -8.2299    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3033   -7.4049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3033   -8.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5889   -6.9924    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5889   -8.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0178   -6.1674    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0178   -6.9924    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3033   -5.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5889   -6.1674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8024   -5.9125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2874   -6.5799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8024   -7.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9740   -5.1055    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3609   -4.5535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7586   -4.8505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3717   -5.4026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1563   -5.1476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7694   -5.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5541   -5.4447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5979   -6.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0115   -7.7606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5712   -7.6907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5636   -6.1805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8581   -6.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8720   -9.0331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7746   -8.6835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2983   -6.6560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0115   -5.3695    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  1  0  0  0
  6 31  1  1  0  0  0
  7 32  1  1  0  0  0
 11 33  1  1  0  0  0
M  END
> <DATABASE_ID>
FDB022125

> <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-NWKZBHTNSA-N

> <FORMULA>
C27H48O

> <MOLECULAR_WEIGHT>
388.6694

> <EXACT_MASS>
388.370516158

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
50.82409498645927

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,5S,7R,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,5S,7R,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>
FDB022125

> <GENERIC_NAME>
5beta-Coprostanol

$$$$