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(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[2-(4-{[4-methyl-6-(1-methyl-1H-1,3-benzodiazol-2-yl)-2-propyl-1H-1,3-benzodiazol-1-yl]methyl}phenyl)benzoyloxy]oxane-2-carboxylic acid
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ChemBase ID:
178121
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Molecular Formular:
C39H38N4O8
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Molecular Mass:
690.74102
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Monoisotopic Mass:
690.2689642
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SMILES and InChIs
SMILES:
c1cccc2c1nc(n2C)c1cc2c(c(c1)C)nc(n2Cc1ccc(cc1)c1ccccc1C(=O)O[C@H]1O[C@@H]([C@@H]([C@H]([C@H]1O)O)O)C(=O)O)CCC
Canonical SMILES:
CCCc1nc2c(n1Cc1ccc(cc1)c1ccccc1C(=O)O[C@H]1O[C@H](C(=O)O)[C@@H]([C@H]([C@H]1O)O)O)cc(cc2C)c1nc2c(n1C)cccc2
InChI:
InChI=1S/C39H38N4O8/c1-4-9-30-41-31-21(2)18-24(36-40-27-12-7-8-13-28(27)42(36)3)19-29(31)43(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)38(49)51-39-34(46)32(44)33(45)35(50-39)37(47)48/h5-8,10-19,32-35,39,44-46H,4,9,20H2,1-3H3,(H,47,48)/t32-,33-,34+,35-,39-/m1/s1
InChIKey:
RCOBUBSULFIXAR-CPUXHBFLSA-N
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Cite this record
CBID:178121 http://www.chembase.cn/molecule-178121.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[2-(4-{[4-methyl-6-(1-methyl-1H-1,3-benzodiazol-2-yl)-2-propyl-1H-1,3-benzodiazol-1-yl]methyl}phenyl)benzoyloxy]oxane-2-carboxylic acid
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IUPAC Traditional name
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(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[2-(4-{[4-methyl-6-(1-methyl-1,3-benzodiazol-2-yl)-2-propyl-1,3-benzodiazol-1-yl]methyl}phenyl)benzoyloxy]oxane-2-carboxylic acid
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Synonyms
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1-[4'-[(1',4-Dimethyl-2-propyl[2',6-bi-1H-benzimidazol]-1-yl)methyl][1,1'-biphenyl]-2-carboxylate] β-D-Glucopyranuronic Acid
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Telmisartan Glucuronide
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Telmisartan Acyl-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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3.2640872
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H Acceptors
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9
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H Donor
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4
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LogD (pH = 5.5)
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4.3042946
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LogD (pH = 7.4)
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3.2448952
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Log P
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4.2507124
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Molar Refractivity
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196.7874 cm3
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Polarizability
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76.45893 Å3
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Polar Surface Area
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169.16 Å2
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Rotatable Bonds
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10
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Lipinski's Rule of Five
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false
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DETAILS
DETAILS
TRC
PATENTS
PATENTS
PubChem Patent
Google Patent