Mrv0541 02241200512D          

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M  END
> <DATABASE_ID>
BMDB0010344

> <DATABASE_NAME>
bmdb

> <SMILES>
CC(C)[C@@H](C)\C=C\[C@@H](C)[C@@]1([H])CCC2\C(CCC[C@]12C)=C\C=C1/CC(CCC1=C)O[C@@H]1O[C@H](C(O)=O)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C34H52O7/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-34(26,27)6)12-13-24-18-25(14-11-21(24)4)40-33-30(37)28(35)29(36)31(41-33)32(38)39/h9-10,12-13,19-20,22,25-31,33,35-37H,4,7-8,11,14-18H2,1-3,5-6H3,(H,38,39)/b10-9+,23-12+,24-13+/t20-,22+,25?,26+,27?,28-,29-,30+,31-,33+,34+/m0/s1

> <INCHI_KEY>
NLCXHIGBBJLZMX-HLQYQDSBSA-N

> <FORMULA>
C34H52O7

> <MOLECULAR_WEIGHT>
572.7725

> <EXACT_MASS>
572.371304018

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
64.98765533599945

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(3E)-3-{2-[(1R,4E,7aR)-1-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
5.40

> <JCHEM_LOGP>
5.599997086666667

> <ALOGPS_LOGS>
-4.82

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.227603074199775

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5609817595651214

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686499372057048

> <JCHEM_POLAR_SURFACE_AREA>
116.45000000000002

> <JCHEM_REFRACTIVITY>
161.1704

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.58e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
vitamin D2 3-glucuronide

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0010344

> <GENERIC_NAME>
Vitamin D2 3-glucuronide

$$$$