Mrv0541 02241201482D          

 33 36  0  0  1  0            999 V2000
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    8.6616   -5.8928    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8044   -4.6499    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3729   -5.4814    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8044   -5.4814    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6616   -6.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0844   -5.8928    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5158   -4.2386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2272   -2.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9386   -3.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0844   -4.2386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9501   -7.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5158   -3.4157    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9501   -5.4814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3729   -4.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2272   -5.4814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3729   -7.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0844   -6.7156    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2272   -4.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6500   -2.9957    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2302   -6.7156    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2302   -5.8928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6616   -5.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8044   -3.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3105   -3.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5102   -7.1356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8044   -2.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0813   -2.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3700   -4.2386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6776   -2.1035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4079   -6.2552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8256   -6.3445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7972   -7.1268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  6  2  1  0  0  0  0
 14  2  1  0  0  0  0
  2 23  1  1  0  0  0
 11  3  1  0  0  0  0
  8  3  1  0  0  0  0
  3 24  1  1  0  0  0
  5  3  1  0  0  0  0
  7  4  1  0  0  0  0
 15  4  1  0  0  0  0
  7  5  1  0  0  0  0
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 13  8  1  0  0  0  0
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 13  9  1  0  0  0  0
 10  9  1  0  0  0  0
 20 10  1  0  0  0  0
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 21 12  1  0  0  0  0
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 22 14  1  0  0  0  0
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 18 17  1  0  0  0  0
 25 20  1  0  0  0  0
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 21 26  1  1  0  0  0
 28 25  1  0  0  0  0
 29 25  1  0  0  0  0
 20 30  1  1  0  0  0
  4 31  1  6  0  0  0
  7  1  1  1  0  0  0
  5 32  1  6  0  0  0
 18 33  1  6  0  0  0
M  END
> <DATABASE_ID>
FDB028340

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@@]12CCC([C@H](C)CC[C@@H](O)C(C)C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@H](O)C=C2C[C@@H](O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C27H46O3/c1-16(2)23(29)9-6-17(3)20-7-8-21-25-22(11-13-27(20,21)5)26(4)12-10-19(28)14-18(26)15-24(25)30/h15-17,19-25,28-30H,6-14H2,1-5H3/t17-,19+,20?,21+,22+,23-,24-,25+,26+,27-/m1/s1

> <INCHI_KEY>
ZNCHPOYZMVVJCK-DPFMVWRKSA-N

> <FORMULA>
C27H46O3

> <MOLECULAR_WEIGHT>
418.6523

> <EXACT_MASS>
418.344695338

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
51.47187372944563

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,5S,9S,10S,11S,15R)-14-[(2R,5R)-5-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-ene-5,9-diol

> <ALOGPS_LOGP>
4.28

> <JCHEM_LOGP>
4.651266896666665

> <ALOGPS_LOGS>
-4.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.7789746459014

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.204233421519334

> <JCHEM_PKA_STRONGEST_BASIC>
-0.656727591395282

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
123.64749999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.49e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5S,9S,10S,11S,15R)-14-[(2R,5R)-5-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-ene-5,9-diol

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB028340

> <GENERIC_NAME>
(24R)-Cholest-5-ene-3-beta,7-alpha,24-triol

$$$$