Mrv1652305271900002D          

 33 36  0  0  1  0            999 V2000
   19.3690  -10.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3690  -11.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0835  -11.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7979  -11.0356    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.7979  -10.2106    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.0835   -9.7981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5124  -11.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2269  -11.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2269  -10.2106    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.5124   -9.7981    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.9414   -9.7981    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.9414   -8.9731    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.2269   -8.5606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5124   -8.9731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7261  -10.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2110   -9.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7261   -8.7181    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.6545  -11.4481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0277   -8.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9810   -7.9335    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.4290   -7.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7880   -7.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0429   -6.9774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8499   -6.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5124  -10.6231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7979   -9.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2269   -9.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.0277  -10.6186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4478   -8.5664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8038  -11.7288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1049   -6.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9118   -5.8496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5528   -5.4082    0.0000 C   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  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  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 12 19  1  1  0  0  0
 17 20  1  0  0  0  0
 20 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
 10 25  1  6  0  0  0
  5 26  1  1  0  0  0
  9 27  1  1  0  0  0
 11 28  1  6  0  0  0
 17 29  1  6  0  0  0
  4 30  1  6  0  0  0
 31 24  1  0  0  0  0
 32 31  1  0  0  0  0
 33 31  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB022292

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C27H46O/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/h18-20,22-25H,6-17H2,1-5H3/t19-,20+,22+,23-,24+,25+,26+,27-/m1/s1

> <INCHI_KEY>
PESKGJQREUXSRR-UXIWKSIVSA-N

> <FORMULA>
C27H46O

> <MOLECULAR_WEIGHT>
386.6535

> <EXACT_MASS>
386.354866094

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
50.38612374506893

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,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-one

> <ALOGPS_LOGP>
6.65

> <JCHEM_LOGP>
7.725969313666669

> <ALOGPS_LOGS>
-7.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.352808751885236

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
118.73839999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.45e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,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-one

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB022292

> <GENERIC_NAME>
5alpha-Cholestanone

$$$$