(2S,3R,5R,9R,10R,13R,17S)-17-[(2R,3R)-2,6-dihydroxy-6-methyl-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-2,14-dihydroxy-10,13-dimethyl-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
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Basic information
- CAS
84699-93-4- 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]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C- InChIKey
YVHRNKWYKHUPFK-PTBVRURDSA-N- Molecular formula
- C39H64O17
- Average molar mass
- 804.9 g/mol
- Monoisotopic mass
- 804.41435057
Names & identifiers
- Preferred name
- (2S,3R,5R,9R,10R,13R,17S)-17-[(2R,3R)-2,6-dihydroxy-6-methyl-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-2,14-dihydroxy-10,13-dimethyl-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
- IUPAC
- (2S,3R,5R,9R,10R,13R,17S)-17-[(2R,3R)-2,6-dihydroxy-6-methyl-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-2,14-dihydroxy-10,13-dimethyl-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
- English name
- silenoside B
- Molecular formula
- C39H64O17
- Molecular weight
- 804.92
Names & synonyms
(2S,3R,5R,9R,10R,13R,17S)-17-[(2R,3R)-2,6-dihydroxy-6-methyl-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-2,14-dihydroxy-10,13-dimethyl-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-oneDTXSID5010050023-(Hexopyranosyloxy)-2,14,20,25-tetrahydroxy-6-oxocholest-7-en-22-yl hexopyranoside(14xi,22R)-3beta-(alpha-D-Galactopyranosyloxy)-2beta,14,20,25-tetrahydroxy-6-oxo-5beta-cholest-7-en-22-yl alpha-D-galactopyranosidesilenoside B(22R)-3β,22-Bis(α-D-galactopyranosyloxy)-2β,14,20,25-tetrahydroxy-5β-cholest-7-en-6-oneCholest-7-en-6-one, 3,22-bis(α-D-galactopyranosyloxy)-2,14,20,25-tetrahydroxy-, (2β,3β,5β,22R)- (9CI)
Database identifiers
- CAS
84699-93-4
Properties
Computed structural propertiesFilling in
- XLogP
- -2.7
- Topological polar surface area
- 297 Ų
- Hydrogen bond donors
- 12
- Hydrogen bond acceptors
- 17
- Rotatable bonds
- 11
- Heavy atoms
- 56
- Formal charge
- 0
- Complexity
- 1,460
Physicochemical properties
- Boiling point
- 1032.4 · 1032.4±65.0 °C(Predicted)
- Density
- 1.48 · 1.48±0.1 g/cm3(Predicted)
- pka
- 12.9 · 12.90±0.70(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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