Mrv0541 02241200522D          

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   16.3856   -6.4930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.5341   -4.8320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8149   -6.0669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4060   -4.7999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.1204   -5.2124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.6552   -5.2181    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.8349   -4.7999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.8349   -3.9749    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.6486   -6.0774    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.4060   -3.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1204   -3.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1337   -6.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6155   -5.0513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3928   -6.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6155   -3.7235    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.8906   -4.7527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0970   -4.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8769   -6.5309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6615   -4.3931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8349   -3.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.5278   -6.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
BMDB0010359

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C25H40O8/c1-24-9-7-13(32-23-20(29)18(27)19(28)21(33-23)22(30)31)11-12(24)3-4-14-15-5-6-17(26)25(15,2)10-8-16(14)24/h12-21,23,26-29H,3-11H2,1-2H3,(H,30,31)/t12-,13+,14-,15-,16-,17-,18+,19-,20+,21+,23+,24-,25-/m0/s1

> <INCHI_KEY>
GYNWSIBKBBWJJW-JRTXBCKMSA-N

> <FORMULA>
C25H40O8

> <MOLECULAR_WEIGHT>
468.5803

> <EXACT_MASS>
468.272318256

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
51.15052010792059

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-{[(1S,2S,5R,7S,10R,11S,14S,15S)-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}oxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.77

> <JCHEM_LOGP>
1.753195723333332

> <ALOGPS_LOGS>
-3.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.227618832093913

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4672635320811467

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8837467759708947

> <JCHEM_POLAR_SURFACE_AREA>
136.68

> <JCHEM_REFRACTIVITY>
116.91189999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.48e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-{[(1S,2S,5R,7S,10R,11S,14S,15S)-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0010359

> <GENERIC_NAME>
17-hydroxyandrostane-3-glucuronide

$$$$