Basic information
- CAS
136657-39-1- Standard SMILES
COc1ccccc1OCCNC[C@@H](O)COc1cccc2[nH]c3c(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)cccc3c12- InChIKey
VNOMSNHAOHVOPZ-IVODMCMDSA-N- Molecular formula
- C30H34N2O11
- Average molar mass
- 598.6 g/mol
- Monoisotopic mass
- 598.2162599
Overview
structure given in first source; RN given is for (R)-isomer
Names & identifiers
- Preferred name
- 8-Hydroxycarvedilol O-glucuronide
- IUPAC
- (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[5-[(2R)-2-hydroxy-3-[2-(2-methoxyphenoxy)ethylamino]propoxy]-9H-carbazol-1-yl]oxy]oxane-2-carboxylic acid
- English name
- 8-hydroxycarvedilol O-glucuronide
- Molecular formula
- C30H34N2O11
- Molecular weight
- 598.6
Names & synonyms
8-Hydroxycarvedilol O-glucuronide8-Ohcg136657-39-1RefChem:107161DTXSID809295085-(2-Hydroxy-3-{[2-(2-methoxyphenoxy)ethyl]amino}propoxy)-9H-carbazol-1-yl hexopyranosiduronic acid5-[(2R)-2-Hydroxy-3-{[2-(2-methoxyphenoxy)ethyl]amino}propoxy]-9H-carbazol-1-yl beta-D-glucopyranosiduronic acidbeta-D-Glucopyranosiduronic acid, 5-(2-hydroxy-3-((2-(2-methoxyphenoxy)ethyl)amino)propoxy)-9H-carbazol-1-yl, (R)-β-D-Glucopyranosiduronic acid, 5-[2-hydroxy-3-[[2-(2-methoxyphenoxy)ethyl]amino]propoxy]-9H-carbazol-1-yl, (R)- (9CI)
Database identifiers
- CAS
136657-39-1- PubChem CID
- 131981
- DTXSID
DTXSID80929508
Properties
Computed structural properties
- XLogP
- 0
- Topological polar surface area
- 192 Ų
- Hydrogen bond donors
- 7
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 13
- Heavy atoms
- 43
- Formal charge
- 0
- Complexity
- 885
Chemistry & industry
Suppliers1 total
CHEMICAL LAND21[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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