Silenoside A
Basic information
- CAS
81655-86-9- 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[C@]4(C)[C@H]3CC[C@]12C- InChIKey
OYLAWXRQIJWVHG-PRYDOBOQSA-N- Molecular formula
- C33H54O12
- Average molar mass
- 642.8 g/mol
- Monoisotopic mass
- 642.36152715
Overview
2,3,14,20,25-pentahydroxy-6-oxocholest-7-en-22-yl hexopyranoside is an alpha-D-galactoside and a steroid saponin.
Names & identifiers
- Preferred name
- Silenoside A
- IUPAC
- (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]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
- English name
- silenoside A
- Molecular formula
- C33H54O12
- Molecular weight
- 642.78
Names & synonyms
Silenoside A81655-86-9RefChem:182943beta-D-Galactopyranosyl(1-->2)-beta-D-glucuronopyranosyl-3beta-hydrox y-23-oxo-olean-12-en-28-Oic acid 28-O-beta-D-xylopyranosyl(1-->3)-beta-D-xylopyranosyl(1-->4)-alpha-L-rhamnopyranosyl(1-->2)-beta-D-fucopyranoside(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]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one2,3,14,20,25-Pentahydroxy-6-oxocholest-7-en-22-yl hexopyranosideSCHEMBL29679572CHEBI:145173DTXSID901002117(14xi,22R)-2alpha,3beta,14,20,25-Pentahydroxy-6-oxo-5beta-cholest-7-en-22-yl alpha-D-galactopyranosidebeta-D-galactopyranosyl(1-->2)-beta-D-glucuronopyranosyl-3beta- hydrox y-23-oxo-olean-12-en-28-oic acid 28-O-beta-D-xylopyranosyl(1-->3)-beta-D-xylopyranosyl(1-->4)-alpha-L- rhamnopyranosyl(1-->2)-beta-D-fucopyranosideSilenoside A (Silene brachuica)
Show more names
(22R)-22-(α-D-Galactopyranosyloxy)-2β,3β,14,20,25-pentahydroxy-5β-cholest-7-en-6-one
Properties
Computed structural properties
- XLogP
- -1.1
- Topological polar surface area
- 218 Ų
- Hydrogen bond donors
- 9
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 8
- Heavy atoms
- 45
- Formal charge
- 0
- Complexity
- 1,160
Physicochemical properties
- Melting point
- 254 · 254-256 °C(Solv: methanol (67-56-1); water (7732-18-5))
- Boiling point
- 873.4 · 873.4±65.0 °C(Predicted)
- Density
- 1.39 · 1.39±0.1 g/cm3(Predicted)
- pka
- 12.92 · 12.92±0.70(Predicted)
Chemistry & industry
Additional notes
DefinitionChEBI: 2,3,14,20,25-pentahydroxy-6-oxocholest-7-en-22-yl hexopyranoside is a steroid saponin and an alpha-D-galactoside.
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