Mrv0541 02241200502D          

 38 42  0  0  1  0            999 V2000
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    9.9637   -9.3587    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    9.2493   -8.9462    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3927   -7.7087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5348   -7.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3927   -9.3587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8203   -8.1212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1072   -8.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8217   -7.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1072   -8.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5361   -8.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
BMDB0010320

> <DATABASE_NAME>
bmdb

> <SMILES>
CC12CC(=O)C3C(CCC4CCC(CC34C)O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C1CCC2(O)C(O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C27H42O11/c1-25-9-13(37-24-21(33)19(31)20(32)22(38-24)23(34)35)5-3-12(25)4-6-14-15-7-8-27(36,17(30)11-28)26(15,2)10-16(29)18(14)25/h12-15,17-22,24,28,30-33,36H,3-11H2,1-2H3,(H,34,35)/t12?,13?,14?,15?,17?,18?,19-,20-,21+,22-,24+,25?,26?,27?/m0/s1

> <INCHI_KEY>
OKNSFVSKHQJVRN-XAYCFROHSA-N

> <FORMULA>
C27H42O11

> <MOLECULAR_WEIGHT>
542.6158

> <EXACT_MASS>
542.272712186

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
56.6029565422804

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-6-{[14-(1,2-dihydroxyethyl)-14-hydroxy-2,15-dimethyl-17-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-4-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
-0.01

> <JCHEM_LOGP>
-0.566723060333334

> <ALOGPS_LOGS>
-2.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.158422809532459

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5636990019876422

> <JCHEM_PKA_STRONGEST_BASIC>
-2.976535816909254

> <JCHEM_POLAR_SURFACE_AREA>
194.20999999999998

> <JCHEM_REFRACTIVITY>
129.72359999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.90e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-6-{[14-(1,2-dihydroxyethyl)-14-hydroxy-2,15-dimethyl-17-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-4-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0010320

> <GENERIC_NAME>
Cortolone-3-glucuronide

$$$$