Basic information
- CAS
63979-74-8- Standard SMILES
CC(C)CC(=O)OC(C)C(=O)O[C@H]1CC[C@]2(C=O)C3CC[C@]4(C)[C@@H](C5=CC(=O)OC5)CC[C@]4(O)C3CC[C@]2(O)C1- InChIKey
APRJUYNZWKJHCB-AFBWHMRBSA-N- Molecular formula
- C31H44O9
- Average molar mass
- 560.7 g/mol
- Monoisotopic mass
- 560.29853298
Names & identifiers
- Preferred name
- alpha-i-Valeryloxypropionyl-k-strophanthidin
- IUPAC
- [1-[[(3S,5S,10S,13R,14S,17R)-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]oxy]-1-oxopropan-2-yl] 3-methylbutanoate
- English name
- 5,14-Dihydroxy-3β-[2-(3-methyl-1-oxobutoxy)-1-oxopropoxy]-19-oxo-5β-card-20(22)-enolide
- Molecular formula
- C31H44O9
- Molecular weight
- 560.68
Names & synonyms
63979-74-8BRN 0072018alpha-i-Valeryloxypropionyl-k-strophanthidink-Strophanthidin, alpha-isovaleryloxypropionyl-5-beta-Card-20(22)-enolide, 5,14-dihydroxy-3-beta-(2-(3-methyl-1-oxobutoxy)-1-oxopropoxy)-19-oxo-DTXSID809815605,14-Dihydroxy-3-({2-[(3-methylbutanoyl)oxy]propanoyl}oxy)-19-oxocard-20(22)-enolide(8xi,9xi)-5,14-Dihydroxy-3beta-({2-[(3-methylbutanoyl)oxy]propanoyl}oxy)-19-oxo-5beta-card-20(22)-enolide5,14-Dihydroxy-3β-[2-(3-methyl-1-oxobutoxy)-1-oxopropoxy]-19-oxo-5β-card-20(22)-enolideCard-20(22)-enolide, 5,14-dihydroxy-3-[2-(3-methyl-1-oxobutoxy)-1-oxopropoxy]-19-oxo-, (3β,5β)- (9CI)
Database identifiers
- CAS
63979-74-8- PubChem CID
- 45938
- DTXSID
DTXSID80981560
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 136 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 9
- Heavy atoms
- 40
- Formal charge
- 0
- Complexity
- 1,100
Physicochemical properties
- Boiling point
- 693.6 · 693.6±55.0 °C(Predicted)
- Density
- 1.27 · 1.27±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
Loading…