Basic information
- CAS
77172-80-6- Standard SMILES
C[C@H](CCCC(C)(C)O)[C@H]1CCC2C3C(C[C@@H](O)[C@@]21C)[C@@]1(C)CCC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]2O)CC1C[C@@H]3O- InChIKey
FHOADKVSESICIH-PTKXJPCFSA-N- Molecular formula
- C33H56O10
- Average molar mass
- 612.8 g/mol
- Monoisotopic mass
- 612.38734798
Overview
Cholestane-3,7,12,25-tetrol-3-glucuronide is a steroid saponin.
Names & identifiers
- Preferred name
- 7,12,25-Trihydroxycholestan-3-yl hexopyranosiduronic acid
- IUPAC
- (2S,3S,4R,5R,6R)-6-[[(7S,10S,12R,13R,17R)-7,12-dihydroxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Names & synonyms
77172-80-65beta-Cholestane 3alpha,7alpha,12alpha,25-tetrol-3alpha-glucuronideDTXSID80998436CHEBI:1412047,12,25-Trihydroxycholestan-3-yl hexopyranosiduronic acid(8xi,9xi,14xi)-7beta,12beta,25-Trihydroxycholestan-3-yl beta-D-allopyranosiduronic acid
Database identifiers
- CAS
77172-80-6- PubChem CID
- 196008
- DTXSID
DTXSID80998436- ChEBI
CHEBI:141204
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 177 Ų
- Hydrogen bond donors
- 7
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 8
- Heavy atoms
- 43
- Formal charge
- 0
- Complexity
- 1,010
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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