1''-Dehydropenbutolol 2-glucuronide
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Basic information
- CAS
112174-10-4- Standard SMILES
CC(C)(C)NC[C@H](O)CO[C@@]1(O)[C@@H](C(=O)O)O[C@@H](Oc2ccccc2)[C@H](O)[C@]1(O)C1CCCC1- InChIKey
VMDJVJJOOJMSID-IOBJNWKSSA-N- Molecular formula
- C24H37NO9
- Average molar mass
- 483.6 g/mol
- Monoisotopic mass
- 483.24683176
Names & identifiers
- Preferred name
- 1''-Dehydropenbutolol 2-glucuronide
- IUPAC
- (2S,3S,4R,5R,6S)-3-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-4-cyclopentyl-3,4,5-trihydroxy-6-phenoxyoxane-2-carboxylic acid
Names & synonyms
1''-Dehydropenbutolol 2-glucuronide112174-10-4DTXSID30149936(2S,3S,4R,5R,6S)-3-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-4-cyclopentyl-3,4,5-trihydroxy-6-phenoxyoxane-2-carboxylic acidbeta-D-Glucopyranosiduronic acid, 3-cyclopentyl-4-(3-((1,1-dimethylethyl)amino)-2-hydroxypropoxy)phenyl, (S)-
Database identifiers
- CAS
112174-10-4- PubChem CID
- 183418
- DTXSID
DTXSID30149936
Properties
Computed structural propertiesFilling in
- XLogP
- -0.9
- Topological polar surface area
- 158 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 10
- Heavy atoms
- 34
- Formal charge
- 0
- Complexity
- 674
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Compound notes
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