Mrv0541 02241200502D          

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   12.9285   -6.3661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3479   -8.8465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   20.2340   -5.5117    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.9484   -5.0992    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.7687   -5.5173    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   19.5194   -4.2742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2340   -3.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.7290   -5.3506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7290   -4.0228    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
BMDB0010321

> <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)OC(=O)[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O

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

> <INCHI_KEY>
TWDCYBTXSUNASK-WGGIPMEBSA-N

> <FORMULA>
C25H40O8

> <MOLECULAR_WEIGHT>
468.5803

> <EXACT_MASS>
468.272318256

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
51.30168877328737

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,5R,7S,10R,11S,14S,15S)-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate

> <ALOGPS_LOGP>
1.53

> <JCHEM_LOGP>
1.2559632756666654

> <ALOGPS_LOGS>
-3.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.604392153561587

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.283208059048665

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8838726563088571

> <JCHEM_POLAR_SURFACE_AREA>
136.68

> <JCHEM_REFRACTIVITY>
116.92979999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.63e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,5R,7S,10R,11S,14S,15S)-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0010321

> <GENERIC_NAME>
3,17-Androstanediol glucuronide

$$$$