beta-D-Glucopyranosiduronic acid, (9beta,10alpha,20S)-3-oxopregna-4,6-dien-20-yl
Basic information
- CAS
85126-19-8- Standard SMILES
C[C@H](O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]1CCC2C3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C- InChIKey
NWPKKNKAOOCKJQ-NBTGWQNHSA-N- Molecular formula
- C27H38O8
- Average molar mass
- 490.6 g/mol
- Monoisotopic mass
- 490.25666817
Names & identifiers
- Preferred name
- beta-D-Glucopyranosiduronic acid, (9beta,10alpha,20S)-3-oxopregna-4,6-dien-20-yl
- IUPAC
- (2S,3S,4S,5R,6R)-6-[(1S)-1-[(9S,10R,13S,17R)-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Names & synonyms
85126-19-8beta-D-Glucopyranosiduronic acid, (9beta,10alpha,20S)-3-oxopregna-4,6-dien-20-ylDTXSID4010055303-Oxopregna-4,6-dien-20-yl hexopyranosiduronic acid(8xi,14xi,20S)-3-Oxo-17alpha-pregna-4,6-dien-20-yl beta-D-glucopyranosiduronic acid
Database identifiers
- CAS
85126-19-8- PubChem CID
- 5488757
- DTXSID
DTXSID401005530
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 134 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 4
- Heavy atoms
- 35
- Formal charge
- 0
- Complexity
- 943
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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