Mrv0541 02231218502D          

 30 33  0  0  1  0            999 V2000
   -0.6367   -0.7676    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0758   -0.3545    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3527   -0.3545    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6367   -1.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0758    0.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8605   -0.6092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0651   -0.7676    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3527    0.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3527   -2.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8605    0.7331    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6367    0.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2512    1.2873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3320    0.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0651   -1.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7810   -0.3545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0651    0.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1255    1.5247    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7810   -2.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4934   -0.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9274    1.6865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5644    2.1512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4934   -1.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4678    1.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2629    1.2218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7929    0.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5072   -0.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6085    0.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6367    0.0654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0758   -1.1771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3527   -1.1875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  1  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  1  0  0  0
 10 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  6  0  0  0
 18 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
  8 11  1  0  0  0  0
  9 14  2  0  0  0  0
 10 13  1  1  0  0  0
 19 22  1  0  0  0  0
  1 28  1  1  0  0  0
  2 29  1  6  0  0  0
  3 30  1  6  0  0  0
M  END
> <DATABASE_ID>
FDB022329

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@@]12CC[C@H]([C@H](C)CCCC(C)C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2CCCC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C27H46/c1-19(2)9-8-10-20(3)23-14-15-24-22-13-12-21-11-6-7-17-26(21,4)25(22)16-18-27(23,24)5/h12,19-20,22-25H,6-11,13-18H2,1-5H3/t20-,22+,23-,24+,25+,26+,27-/m1/s1

> <INCHI_KEY>
DTGDZMYNKLTSKC-HKQCOZBKSA-N

> <FORMULA>
C27H46

> <MOLECULAR_WEIGHT>
370.6541

> <EXACT_MASS>
370.359951472

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
49.72856758456739

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-ene

> <ALOGPS_LOGP>
7.87

> <JCHEM_LOGP>
8.499607557666666

> <ALOGPS_LOGS>
-7.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
118.94699999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.17e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cholest-5-ene

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB022329

> <GENERIC_NAME>
Cholest-5-ene

$$$$