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sodium (2S,3S,4S,5R,6R)-6-{[(1S,3Z)-3-{2-[(1R,3aS,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-carboxylate
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ChemBase ID:
179537
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Molecular Formular:
C34H51NaO7
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Molecular Mass:
594.75431
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Monoisotopic Mass:
594.35324825
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SMILES and InChIs
SMILES:
C1[C@H](CCC(=C)/C/1=C\C=C/1\[C@H]2[C@](CCC1)([C@H](CC2)[C@@H](/C=C/[C@@H](C(C)C)C)C)C)O[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)C(=O)[O-])O)O)O.[Na+]
Canonical SMILES:
CC([C@H](/C=C/[C@H]([C@H]1CC[C@@H]2[C@]1(C)CCC/C/2=C\C=C/1\C[C@H](CCC1=C)O[C@@H]1O[C@@H](C(=O)[O-])[C@H]([C@@H]([C@@H]1O)O)O)C)C)C.[Na+]
InChI:
InChI=1S/C34H52O7.Na/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);/q;+1/p-1/b10-9+,23-12+,24-13-;/t20-,22+,25-,26+,27-,28-,29-,30+,31-,33+,34+;/m0./s1
InChIKey:
KZPUZRVSBMCROQ-BLZNVSBSSA-M
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Cite this record
CBID:179537 http://www.chembase.cn/molecule-179537.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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sodium (2S,3S,4S,5R,6R)-6-{[(1S,3Z)-3-{2-[(1R,3aS,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-carboxylate
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IUPAC Traditional name
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sodium (2S,3S,4S,5R,6R)-6-{[(1S,3Z)-3-{2-[(1R,3aS,4E,7aR)-1-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-hexahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylate
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Synonyms
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(3β,5Z,7E,22E)-9,10-Secoergosta-5,7,10(19),22-tetraen-3-yl β-D-Glucopyranosiduronic Acid Monosodium Salt
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Vitamin D2 β-D-Glucuronide Sodium Salt
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CAS Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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TRC
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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3.5609818
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H Acceptors
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7
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H Donor
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3
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LogD (pH = 5.5)
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3.6670203
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LogD (pH = 7.4)
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2.2437296
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Log P
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5.599997
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Molar Refractivity
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172.0075 cm3
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Polarizability
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63.116177 Å3
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Polar Surface Area
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119.28 Å2
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Rotatable Bonds
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8
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Lipinski's Rule of Five
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false
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PROPERTIES
PROPERTIES
Safety Information
Product Information
Bioassay(PubChem)
DETAILS
DETAILS
TRC
Toronto Research Chemicals -
V676035
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The active metabolite of Vitamin D2 (V676040). It was active in promoting calcium transport in the intestine at a dose of 100 pmol per rat. |
PATENTS
PATENTS
PubChem Patent
Google Patent