Basic information
- CAS
63979-64-6- Standard SMILES
CC(=O)OC(C)C(=O)O[C@H]1CC[C@]2(C=O)C3CC[C@]4(C)C(C5=CC(=O)OC5)CC[C@]4(O)C3CC[C@]2(O)C1- InChIKey
QBMMODUFPLCLPF-WEEXNRQCSA-N- Molecular formula
- C28H38O9
- Average molar mass
- 518.6 g/mol
- Monoisotopic mass
- 518.25158279
Names & identifiers
- Preferred name
- 5-beta-Card-20(22)-enolide, 3-beta-(2-(acetyloxy)-1-oxopropoxy)-5,14-dihydroxy-19-oxo-
- IUPAC
- [(3S,5S,10S,13R,14S)-10-formyl-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-acetyloxypropanoate
- English name
- 3β-[2-(Acetyloxy)-1-oxopropoxy]-5,14-dihydroxy-19-oxo-5β-card-20(22)-enolide
- Molecular formula
- C28H38O9
- Molecular weight
- 518.6
Names & synonyms
alpha-Acetyloxypropionyl-k-strophanthidinBRN 0071132k-Strophanthidin, alpha-acetyloxypropionyl-63979-64-64-18-00-03134 (Beilstein Handbook Reference)(3-beta,5-beta)-3-(2-(Acetyloxy)-1-oxopropoxy)-5,14-dihydroxy-19-oxocard-20(22)-enolide5-beta-Card-20(22)-enolide, 3-beta-(2-(acetyloxy)-1-oxopropoxy)-5,14-dihydroxy-19-oxo-RefChem:301359DTXSID309815503-{[2-(Acetyloxy)propanoyl]oxy}-5,14-dihydroxy-19-oxocard-20(22)-enolide(8xi,9xi,17xi)-3beta-{[2-(Acetyloxy)propanoyl]oxy}-5,14-dihydroxy-19-oxo-5beta-card-20(22)-enolide3β-[2-(Acetyloxy)-1-oxopropoxy]-5,14-dihydroxy-19-oxo-5β-card-20(22)-enolide
Show more names
Card-20(22)-enolide, 3-[2-(acetyloxy)-1-oxopropoxy]-5,14-dihydroxy-19-oxo-, (3β,5β)- (9CI)
Database identifiers
- CAS
63979-64-6- PubChem CID
- 45931
- DTXSID
DTXSID30981550
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 136 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 7
- Heavy atoms
- 37
- Formal charge
- 0
- Complexity
- 1,040
Physicochemical properties
- Boiling point
- 673.8 · 673.8±55.0 °C(Predicted)
- Density
- 1.32 · 1.32±0.1 g/cm3(Predicted)
- pka
- 13.57 · 13.57±0.70(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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