Mrv1652303262014172D          

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 2498.4271 2499.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2496.2896 2498.3737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.4292 2496.3061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 2499.1395 2500.0382    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2499.8540 2500.4498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.5686 2500.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.2830 2500.4498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.9975 2500.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.7121 2500.4498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.4285 2500.0382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.7121 2501.2748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 2498.4250 2500.4498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 2497.7165 2496.7225    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  7  8  1  0  0  0  0
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M  END
> <DATABASE_ID>
BMDB0012454

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H44O4/c1-16(6-5-7-17(2)25(30)31)20-8-9-21-24-22(11-13-27(20,21)4)26(3)12-10-19(28)14-18(26)15-23(24)29/h15-17,19-24,28-29H,5-14H2,1-4H3,(H,30,31)/t16-,17?,19+,20-,21+,22+,23-,24+,26+,27-/m1/s1

> <INCHI_KEY>
GYJSAWZGYQXRBS-GRJZKGIBSA-N

> <FORMULA>
C27H44O4

> <MOLECULAR_WEIGHT>
432.645

> <EXACT_MASS>
432.323959897

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
52.16602485209329

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R)-6-[(1S,2R,5S,9S,10S,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-yl]-2-methylheptanoic acid

> <ALOGPS_LOGP>
3.92

> <JCHEM_LOGP>
4.8957571106666675

> <ALOGPS_LOGS>
-4.80

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.204233421519334

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.828921693673492

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8269284491353041

> <JCHEM_POLAR_SURFACE_AREA>
77.75999999999999

> <JCHEM_REFRACTIVITY>
123.74629999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.90e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6R)-6-[(1S,2R,5S,9S,10S,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-yl]-2-methylheptanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0012454

> <GENERIC_NAME>
3 beta,7 alpha-Dihydroxy-5-cholestenoate

$$$$