Mrv1652302112016262D          

 35 38  0  0  0  0            999 V2000
 9998.2167 9999.7949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.641710001.4589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.354710001.0443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.3547 9998.5603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9997.504110000.2111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.0750 9997.7270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2167 9997.3135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10000.3568 9997.7270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6417 9999.7949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9291 9998.5603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9997.5034 9999.3793    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9996.7889 9998.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.7889 9998.1417    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9997.5034 9997.7293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2151 9998.9668    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9998.2151 9998.1417    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9998.9296 9997.7293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6441 9998.1417    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.642310000.6257    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9998.927810000.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9278 9999.3881    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.6423 9998.9757    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.356810000.2132    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.3568 9999.3882    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.1414 9999.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.6263 9999.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.141410000.4682    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.141410001.2932    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.857110001.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.570710001.2932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.286410001.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.000010001.2932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.286410002.5307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.427710001.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.857110000.8807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 13  6  1  6  0  0  0
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 27 28  1  0  0  0  0
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 22 24  1  0  0  0  0
 24  4  1  6  0  0  0
 19 23  1  0  0  0  0
 23  3  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM034792

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C24H40O6/c1-12(4-7-21(29)30)15-5-6-16-22-17(11-20(28)24(15,16)3)23(2)13(9-18(22)26)8-14(25)10-19(23)27/h12-20,22,25-28H,4-11H2,1-3H3,(H,29,30)/t12-,13+,14+,15-,16+,17+,18-,19-,20+,22+,23+,24-/m1/s1

> <INCHI_KEY>
UYVVLXVBEQAATF-WAIVXGPNSA-N

> <FORMULA>
C24H40O6

> <MOLECULAR_WEIGHT>
424.5708

> <EXACT_MASS>
424.282489012

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
47.72250588668707

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4R)-4-[(1S,2S,3R,5S,7S,9R,10S,11S,14R,15R,16S)-3,5,9,16-tetrahydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid

> <ALOGPS_LOGP>
1.34

> <JCHEM_LOGP>
1.1788893836666658

> <ALOGPS_LOGS>
-2.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.503883946263052

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.475011783419777

> <JCHEM_PKA_STRONGEST_BASIC>
-0.18794760054227921

> <JCHEM_POLAR_SURFACE_AREA>
118.22000000000001

> <JCHEM_REFRACTIVITY>
112.26119999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.39e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R)-4-[(1S,2S,3R,5S,7S,9R,10S,11S,14R,15R,16S)-3,5,9,16-tetrahydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
1beta-Hydroxycholic acid

> <CAS>
80875-94-1

$$$$