Mrv1652308121918502D          

 35 38  0  0  0  0            999 V2000
 9999.9783 9998.1488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.976210001.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.7004 9998.1488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8404 9997.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9997.840410000.2166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5523 9998.9836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9999.264310001.8801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.9762 9998.9836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9999.264310000.2166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8384 9999.3899    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9997.8384 9998.5648    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9998.5529 9998.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2674 9998.5648    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.264910001.0474    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9998.550410000.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5504 9999.8098    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.2649 9999.3974    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9997.1277 9999.8025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4132 9999.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4132 9998.5649    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9997.1277 9998.1525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.979410000.6349    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.9794 9999.8099    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.7640 9999.5550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.248910000.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.764010000.8899    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.764010001.7149    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.479710002.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.193310001.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.909010002.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.624710001.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.338310002.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.624710000.8899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.050410002.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.479710001.3024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0  0  0  0
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 18 19  1  0  0  0  0
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 11  4  1  1  0  0  0
 18 10  1  0  0  0  0
 10  5  1  1  0  0  0
 14  7  1  6  0  0  0
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 13 17  1  0  0  0  0
 17  9  1  1  0  0  0
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 26 27  1  0  0  0  0
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 27 28  1  0  0  0  0
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 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 26 22  1  0  0  0  0
 26 25  1  0  0  0  0
 17 23  1  0  0  0  0
 23  8  1  6  0  0  0
 14 22  1  0  0  0  0
 22  2  1  1  0  0  0
M  END
> <DATABASE_ID>
FDB022635

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C27H48O3/c1-16(2)7-6-8-17(3)20-9-10-21-25-22(15-24(30)27(20,21)5)26(4)12-11-19(28)13-18(26)14-23(25)29/h16-25,28-30H,6-15H2,1-5H3/t17-,18+,19-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1

> <INCHI_KEY>
RIVQQZVHIVNQFH-XJZYBRFWSA-N

> <FORMULA>
C27H48O3

> <MOLECULAR_WEIGHT>
420.6682

> <EXACT_MASS>
420.360345402

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
52.39617308315909

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-5,9,16-triol

> <ALOGPS_LOGP>
4.78

> <JCHEM_LOGP>
4.978892648000002

> <ALOGPS_LOGS>
-4.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.2963399055959

> <JCHEM_PKA_STRONGEST_BASIC>
-0.1594347148409706

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
122.87449999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.34e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-5,9,16-triol

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022635

> <GENERIC_NAME>
5-b-Cholestane-3a ,7a ,12a-triol

$$$$