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(2S,3S,4S,5R,6R)-6-{[(1S,3Z)-3-{2-[(1R,3aS,4E,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
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ChemBase ID:
179541
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Molecular Formular:
C33H52O7
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Molecular Mass:
560.76178
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Monoisotopic Mass:
560.371304
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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](CCCC(C)C)C)C)O[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)C(=O)O)O)O)O
Canonical SMILES:
CC(CCC[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
InChI:
InChI=1S/C33H52O7/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-33(25,26)5)12-13-23-18-24(14-11-20(23)3)39-32-29(36)27(34)28(35)30(40-32)31(37)38/h12-13,19,21,24-30,32,34-36H,3,6-11,14-18H2,1-2,4-5H3,(H,37,38)/b22-12+,23-13-/t21-,24+,25-,26+,27+,28+,29-,30+,32-,33-/m1/s1
InChIKey:
HSMHKPFJPOTDCW-MFDWXRHISA-N
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Cite this record
CBID:179541 http://www.chembase.cn/molecule-179541.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2S,3S,4S,5R,6R)-6-{[(1S,3Z)-3-{2-[(1R,3aS,4E,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
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IUPAC Traditional name
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vitamin D3 glucosiduronate
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Synonyms
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(3β,5Z,7E)-9,10-Secocholesta-5,7,10(19)-trien-3-yl β-D-Glucopyranosiduronic Acid
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Cholecalciferol Glucuronide
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Vitamin D3 β-D-Glucuronide
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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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4
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LogD (pH = 5.5)
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3.7419229
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LogD (pH = 7.4)
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2.3186324
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Log P
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5.6748996
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Molar Refractivity
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155.5052 cm3
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Polarizability
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61.630653 Å3
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Polar Surface Area
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116.45 Å2
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Rotatable Bonds
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9
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Lipinski's Rule of Five
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false
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DETAILS
DETAILS
TRC
REFERENCES
REFERENCES
From Suppliers
Google Scholar
PubMed
Google Books
- • Bell, P.A., et al.: Biochem. J., et al.: 115, 663 (1969)
- • Kumar, R.S., et al.: J. Clin. Invest., 65, 277 (1969)
- • Shimada, K., et al.: Biol. Pharm. Bull., 19, 491 (1969)
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PATENTS
PATENTS
PubChem Patent
Google Patent