Basic information
- CAS
4356-53-0- 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-CNJUQUCXSA-N- Molecular formula
- C32H48O9
- Average molar mass
- 576.7 g/mol
- Monoisotopic mass
- 576.3298331
Names & identifiers
- Preferred name
- 3-((2-O-Acetyl-6-deoxy-3-O-methylhexopyranosyl)oxy)-14-hydroxycard-20(22)-enolide
- IUPAC
- [(2R,3R,4S,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-[(6-Deoxy-2-O-acetyl-3-O-methyl-α-L-altropyranosyl)oxy]-14-hydroxy-5β-card-20(22)-enolide
- Molecular formula
- C32H48O9
- Molecular weight
- 576.72
Names & synonyms
4356-53-0DTXSID209630473-((2-O-Acetyl-6-deoxy-3-O-methylhexopyranosyl)oxy)-14-hydroxycard-20(22)-enolide3-[(2-O-Acetyl-6-deoxy-3-O-methylhexopyranosyl)oxy]-14-hydroxycard-20(22)-enolideRefChem:1066281DTXCID301390819Mono-O-acetylvallarosideVallaroside, mono-O-acetyl-3beta-[(2-O-Acetyl-6-deoxy-3-O-methyl-alpha-L-altropyranosyl)oxy]-14-hydroxy-5beta-card-20(22)-enolide3beta-[(6-Deoxy-2-O-acetyl-3-O-methyl-alpha-L-altropyranosyl)oxy]-14-hydroxy-5beta-card-20(22)-enolideVallaroside2'-acetateMono-O-acetyl vallaroside
Show more names
3β-[(6-Deoxy-2-O-acetyl-3-O-methyl-α-L-altropyranosyl)oxy]-14-hydroxy-5β-card-20(22)-enolide3β-[(2-O-Acetyl-6-deoxy-3-O-methyl-α-L-altropyranosyl)oxy]-14-hydroxy-5β-card-20(22)-enolideCard-20(22)-enolide, 3-[(2-O-acetyl-6-deoxy-3-O-methyl-α-L-altropyranosyl)oxy]-14-hydroxy-, (3β,5β)- (9CI)
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
- 693.7 · 693.7±55.0 °C(Predicted)
- Density
- 1.26 · 1.26±0.1 g/cm3(Predicted)
- pka
- 13.06 · 13.06±0.70(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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