Basic information
- CAS
88547-46-0- Standard SMILES
CC(C)NC[C@H](COc1ccc(O)c2ccccc12)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O- InChIKey
BAKXCGCWLWKBFW-NKPGICDVSA-N- Molecular formula
- C22H29NO9
- Average molar mass
- 451.5 g/mol
- Monoisotopic mass
- 451.1842315
Names & identifiers
- Preferred name
- 4-Hydroxypropranolol glucuronide, (R)-
- IUPAC
- (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R)-1-(4-hydroxynaphthalen-1-yl)oxy-3-(propan-2-ylamino)propan-2-yl]oxyoxane-2-carboxylic acid
Names & synonyms
4-Hydroxypropranolol glucuronide, (R)-V6DTN864R3UNII-V6DTN864R388547-46-0beta-D-Glucopyranosiduronic acid, 2-((4-hydroxy-1-naphthalenyl)oxy)-1-(((1-methylethyl)amino)methyl)ethyl, (R)-.BETA.-D-GLUCOPYRANOSIDURONIC ACID, 2-((4-HYDROXY-1-NAPHTHALENYL)OXY)-1-(((1-METHYLETHYL)AMINO)METHYL)ETHYL, (R)-
Database identifiers
- CAS
88547-46-0- PubChem CID
- 14647136
- UNII
- V6DTN864R3
Properties
Computed structural properties
- XLogP
- -1.1
- Topological polar surface area
- 158 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 9
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 606
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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