Mrv1652304202022182D          

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 9999.976210001.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 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
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 9999.264310000.2166    0.0000 H   0  0  0  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
 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
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 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
10004.037210001.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.212210001.0013    0.0000 O   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
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M  END
> <DATABASE_ID>
FDB112387

> <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)O

> <INCHI_IDENTIFIER>
InChI=1S/C27H48O4/c1-16(7-6-11-25(2,3)31)19-8-9-20-24-21(15-23(30)27(19,20)5)26(4)12-10-18(28)13-17(26)14-22(24)29/h16-24,28-31H,6-15H2,1-5H3/t16-,17+,18-,19-,20+,21+,22-,23+,24+,26+,27-/m1/s1

> <INCHI_KEY>
NTIXPPFPXLYJCT-RNUSRIHUSA-N

> <FORMULA>
C27H48O4

> <MOLECULAR_WEIGHT>
436.677

> <EXACT_MASS>
436.355260026

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
53.15902255791773

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.64

> <JCHEM_LOGP>
3.5077779629999988

> <ALOGPS_LOGS>
-4.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.530768466611097

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.2963399055959

> <JCHEM_PKA_STRONGEST_BASIC>
-0.12586972084882098

> <JCHEM_POLAR_SURFACE_AREA>
80.92

> <JCHEM_REFRACTIVITY>
124.71059999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.06e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB112387

> <GENERIC_NAME>
5beta-Cholestane-3alpha,7alpha,12alpha,25-tetrol

$$$$