Mrv0541 02251208182D          

 30 33  0  0  1  0            999 V2000
   10.9027  -10.6803    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9027  -11.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1882  -10.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1882  -11.9178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4738  -10.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4738  -11.5053    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.3317  -10.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3317  -11.5053    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6172  -10.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6172  -11.9178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0462   -9.4428    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.0462  -10.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3317   -9.0303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6172   -9.4428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8308   -9.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3157   -9.8553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8310  -10.5227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0858   -8.4032    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.8928   -8.2317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5338   -7.7901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4448   -8.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2518   -8.6734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8038   -9.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6108   -9.1149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5488  -10.0711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9027   -9.8553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1325   -8.6223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7593  -11.9178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0462  -11.9178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1477   -7.4471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
 10  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2  1  1  0  0  0  0
 13 11  1  0  0  0  0
  7 12  1  0  0  0  0
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  9  7  1  0  0  0  0
  9 14  1  0  0  0  0
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 12 11  1  0  0  0  0
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 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 23  2  0  0  0  0
  1 26  1  1  0  0  0
 11 27  1  1  0  0  0
  6 28  1  6  0  0  0
  8 29  1  1  0  0  0
 30 19  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM041131

> <DATABASE_NAME>
chemdb

> <SMILES>
C[C@]12CCC3C(C1CCC2[C@H](O)C(O)CCC(O)=O)[C@@H](O)CC1C[C@H](O)CC[C@]31C

> <INCHI_IDENTIFIER>
InChI=1S/C24H40O6/c1-23-9-7-14(25)11-13(23)12-19(27)21-15-3-4-17(24(15,2)10-8-16(21)23)22(30)18(26)5-6-20(28)29/h13-19,21-22,25-27,30H,3-12H2,1-2H3,(H,28,29)/t13?,14-,15?,16?,17?,18?,19+,21?,22+,23+,24+/m1/s1

> <INCHI_KEY>
JHBLUEHIRYMJOU-ZSFPCQDKSA-N

> <FORMULA>
C24H40O6

> <MOLECULAR_WEIGHT>
424.5708

> <EXACT_MASS>
424.282489012

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
48.454018318654036

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5S)-5-[(2S,5R,9S,15S)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-4,5-dihydroxypentanoic acid

> <ALOGPS_LOGP>
1.46

> <JCHEM_LOGP>
1.487186688333334

> <ALOGPS_LOGS>
-3.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.758469873692757

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.479001653073449

> <JCHEM_PKA_STRONGEST_BASIC>
-0.535664089178311

> <JCHEM_POLAR_SURFACE_AREA>
118.22000000000001

> <JCHEM_REFRACTIVITY>
112.28019999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.28e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5S)-5-[(2S,5R,9S,15S)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-4,5-dihydroxypentanoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
3a,7b,21-Trihydroxy-5b-cholanoic acid

$$$$