(1S,2R,3R,5R,9R,10R,13R,17S)-17-[(2R,3R)-2,6-dihydroxy-6-methyl-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-1,2,3,14-tetrahydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
Basic information
- CAS
83207-65-2- Standard SMILES
CC(C)(O)CC[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@](C)(O)[C@H]1CCC2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)[C@@H](O)[C@]4(C)[C@H]3CC[C@]12C- InChIKey
IOJDAWSWQWSBHN-JRCWSXPQSA-N- Molecular formula
- C33H54O13
- Average molar mass
- 658.8 g/mol
- Monoisotopic mass
- 658.35644177
Names & identifiers
- Preferred name
- (1S,2R,3R,5R,9R,10R,13R,17S)-17-[(2R,3R)-2,6-dihydroxy-6-methyl-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-1,2,3,14-tetrahydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
- IUPAC
- (1S,2R,3R,5R,9R,10R,13R,17S)-17-[(2R,3R)-2,6-dihydroxy-6-methyl-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-1,2,3,14-tetrahydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
- English name
- silenoside C
- Molecular formula
- C33H54O13
- Molecular weight
- 658.78
Names & synonyms
(1S,2R,3R,5R,9R,10R,13R,17S)-17-[(2R,3R)-2,6-dihydroxy-6-methyl-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-1,2,3,14-tetrahydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-oneDTXSID5010031991,2,3,14,20,25-Hexahydroxy-6-oxocholest-7-en-22-yl hexopyranoside(14xi,22R)-1beta,2beta,3beta,14,20,25-Hexahydroxy-6-oxo-5beta-cholest-7-en-22-yl alpha-D-galactopyranosidesilenoside C(22R)-22-(α-D-Galactopyranosyloxy)-1β,2β,3β,14,20,25-hexahydroxy-5β-cholest-7-en-6-oneCholest-7-en-6-one, 22-(α-D-galactopyranosyloxy)-1,2,3,14,20,25-hexahydroxy-, (1β,2β,3β,5β,22R)-
Database identifiers
- CAS
83207-65-2- PubChem CID
- 196245
- DTXSID
DTXSID501003199
Properties
Computed structural properties
- XLogP
- -2.1
- Topological polar surface area
- 238 Ų
- Hydrogen bond donors
- 10
- Hydrogen bond acceptors
- 13
- Rotatable bonds
- 8
- Heavy atoms
- 46
- Formal charge
- 0
- Complexity
- 1,190
Physicochemical properties
- Boiling point
- 889.1 · 889.1±65.0 °C(Predicted)
- Density
- 1.44 · 1.44±0.1 g/cm3(Predicted)
- pka
- 12.92 · 12.92±0.70(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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