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sodium (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(2R)-1-(naphthalen-1-yloxy)-3-[(propan-2-yl)amino]propan-2-yl]oxy}oxane-2-carboxylate
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ChemBase ID:
177025
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Molecular Formular:
C22H28NNaO8
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Molecular Mass:
457.44939
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Monoisotopic Mass:
457.17126114
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SMILES and InChIs
SMILES:
c1cccc2c1c(ccc2)OC[C@@H](CNC(C)C)O[C@@H]1O[C@H]([C@H]([C@@H]([C@@H]1O)O)O)C(=O)[O-].[Na+]
Canonical SMILES:
CC(NC[C@@H](O[C@@H]1O[C@@H](C(=O)[O-])[C@H]([C@@H]([C@@H]1O)O)O)COc1cccc2c1cccc2)C.[Na+]
InChI:
InChI=1S/C22H29NO8.Na/c1-12(2)23-10-14(11-29-16-9-5-7-13-6-3-4-8-15(13)16)30-22-19(26)17(24)18(25)20(31-22)21(27)28;/h3-9,12,14,17-20,22-26H,10-11H2,1-2H3,(H,27,28);/q;+1/p-1/t14-,17+,18+,19-,20+,22-;/m1./s1
InChIKey:
OSKYDLRSXKTYLZ-ABDGRLCTSA-M
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Cite this record
CBID:177025 http://www.chembase.cn/molecule-177025.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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sodium (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(2R)-1-(naphthalen-1-yloxy)-3-[(propan-2-yl)amino]propan-2-yl]oxy}oxane-2-carboxylate
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IUPAC Traditional name
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sodium (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(2R)-1-(isopropylamino)-3-(naphthalen-1-yloxy)propan-2-yl]oxy}oxane-2-carboxylate
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Synonyms
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(R)-1-[[(1-Methylethyl)amino]methyl]-2-(1-naphthalenyloxy)ethyl β-D-Glucopyranosiduronic Acid Monosodium Salt
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(+)-Propranolol Glucuronide Sodium
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(R)-Propranolol Glucuronide Sodium
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(R)-Propranolol 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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3.026828
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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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-1.339562
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LogD (pH = 7.4)
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-1.3409661
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Log P
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-1.3388066
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Molar Refractivity
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119.9435 cm3
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Polarizability
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45.084633 Å3
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Polar Surface Area
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140.54 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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true
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PROPERTIES
PROPERTIES
Safety Information
Product Information
Bioassay(PubChem)
DETAILS
DETAILS
TRC
REFERENCES
REFERENCES
From Suppliers
Google Scholar
PubMed
Google Books
- • Reeves, P., et al.: Xenobiotica, 8, 313 (1978)
- • Balon, K., et al.: Pharm. Res., 16, 882 (1978)
- • Lange, R., et al.: Toxicol. Lett., 131, 97 (1978)
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PATENTS
PATENTS
PubChem Patent
Google Patent