Basic information
- CAS
63979-73-7- Standard SMILES
CC(C)CC(=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
WPPFRCIRFVQANO-PNQBCYOKSA-N- Molecular formula
- C28H40O7
- Average molar mass
- 488.6 g/mol
- Monoisotopic mass
- 488.27740361
Names & identifiers
- Preferred name
- 5-beta-Card-20(22)-enolide, 5,14-dihydroxy-3-beta-(3-methyl-1-oxobutoxy)-19-oxo-, (3-beta,5-beta)-
- IUPAC
- [(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] 3-methylbutanoate
- English name
- 5,14-Dihydroxy-3β-(3-methyl-1-oxobutoxy)-19-oxo-5β-card-20(22)-enolide
- Molecular formula
- C28H40O7
- Molecular weight
- 488.62
Names & synonyms
i-Valeryl-k-strophanthidink-Strophanthidin, isovaleryl-BRN 006785863979-73-74-18-00-03131 (Beilstein Handbook Reference)5-beta-Card-20(22)-enolide, 5,14-dihydroxy-3-beta-(3-methyl-1-oxobutoxy)-19-oxo-, (3-beta,5-beta)-RefChem:301362DTXSID709815595,14-Dihydroxy-3-[(3-methylbutanoyl)oxy]-19-oxocard-20(22)-enolide(8xi,9xi)-5,14-Dihydroxy-3beta-[(3-methylbutanoyl)oxy]-19-oxo-5beta-card-20(22)-enolide5,14-Dihydroxy-3β-(3-methyl-1-oxobutoxy)-19-oxo-5β-card-20(22)-enolideCard-20(22)-enolide, 5,14-dihydroxy-3-(3-methyl-1-oxobutoxy)-19-oxo-, (3β,5β)- (9CI)
Database identifiers
- CAS
63979-73-7- PubChem CID
- 45937
- DTXSID
DTXSID70981559
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 110 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 6
- Heavy atoms
- 35
- Formal charge
- 0
- Complexity
- 942
Physicochemical properties
- Boiling point
- 634.2 · 634.2±55.0 °C(Predicted)
- Density
- 1.25 · 1.25±0.1 g/cm3(Predicted)
- pka
- 13.6 · 13.60±0.70(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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