Basic information
- CAS
4420-65-9- Standard SMILES
CO[C@@H]1[C@@H](O)[C@H](C)O[C@@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)[C@@H]1OC(C)=O- InChIKey
UYQMTWMXBKEHJQ-YDBVKHHDSA-N- Molecular formula
- C32H48O9
- Average molar mass
- 576.7 g/mol
- Monoisotopic mass
- 576.3298331
Names & identifiers
- Preferred name
- Mono-O-acetylsolanoside
- IUPAC
- [(2R,3R,4R,5S,6S)-5-hydroxy-2-[[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-6-methyloxan-3-yl] acetate
- English name
- 3β-[(2-O-Acetyl-6-deoxy-3-O-methyl-α-L-mannopyranosyl)oxy]-14-hydroxy-5β-card-20(22)-enolide
- Molecular formula
- C32H48O9
- Molecular weight
- 576.72
Names & synonyms
Mono-O-acetylsolanosideRefChem:1089818((2R,3R,4R,5S,6S)-5-hydroxy-2-(((3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta(a)phenanthren-3-yl)oxy)-4-methoxy-6-methyloxan-3-yl) acetate4420-65-9Solanoside, mono-O-acetyl-3beta-[(2-O-Acetyl-6-deoxy-3-O-methyl-alpha-L-mannopyranosyl)oxy]-14-hydroxy-5beta-card-20(22)-enolideSolanoside 2'-acetate3β-[(2-O-Acetyl-6-deoxy-3-O-methyl-α-L-mannopyranosyl)oxy]-14-hydroxy-5β-card-20(22)-enolide
Database identifiers
- CAS
4420-65-9- PubChem CID
- 199569
- Nikkaji
- J15.150E
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 121 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 6
- Heavy atoms
- 41
- Formal charge
- 0
- Complexity
- 1,080
Physicochemical properties
- Boiling point
- 693.669 · 693.669±55.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.261 · 1.261±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 13.064 · 13.064±0.70(predicted)
- CAS DataBase Reference
- 4420 · 4420-65-9
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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