Mrv0541 02241201222D          

 33 36  0  0  1  0            999 V2000
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   15.0761  -11.1803    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3617   -9.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3617  -11.5928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6472  -10.3553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6471  -11.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5051  -10.3553    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.5051  -11.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7906   -9.9428    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7906  -11.5928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2195   -9.1178    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.2195   -9.9428    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.5051   -8.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7906   -9.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0041   -8.8629    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.4891   -9.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0041  -10.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1757   -8.0559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.5626   -7.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9603   -7.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5734   -8.3530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3581   -8.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.7558   -8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7996   -9.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.0738  -11.9835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9763  -11.6339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5000   -9.6064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2132   -8.3199    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
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  9  7  1  0  0  0  0
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 20 18  1  0  0  0  0
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 12 26  1  6  0  0  0
  9 27  1  6  0  0  0
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  1 29  1  1  0  0  0
  2 30  1  1  0  0  0
  6 31  2  0  0  0  0
  7 32  1  1  0  0  0
 11 33  1  1  0  0  0
M  END
> <DATABASE_ID>
FDB027953

> <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-JDIFZLMISA-N

> <FORMULA>
C27H46O

> <MOLECULAR_WEIGHT>
386.6535

> <EXACT_MASS>
386.354866094

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
50.306918048064496

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,7R,10R,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]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>
5β-cholestan-3-one

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB027953

> <GENERIC_NAME>
5beta-Cholestanone

$$$$