Basic information
- CAS
80680-86-0- Standard SMILES
CC(=O)O[C@H]1CC[C@]2(C)C3C[C@@H](O)[C@]4(C)[C@@H](C5=CC(=O)OC5)CC[C@]4(O)C3CC[C@@H]2C1- InChIKey
BRPTXGUNXVNFHJ-KDLVOSJUSA-N- Molecular formula
- C25H36O6
- Average molar mass
- 432.5 g/mol
- Monoisotopic mass
- 432.25118886
Names & identifiers
- Preferred name
- 5-beta-Card-20(22)-enolide, 3-beta,12-beta,14-trihydroxy-, 3-acetate
- IUPAC
- [(3S,5R,10S,12R,13S,14S,17R)-12,14-dihydroxy-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] acetate
- English name
- 3-Acetyldigoxigenin
- Molecular formula
- C25H36O6
- Molecular weight
- 432.55
Names & synonyms
80680-86-05-beta-CARD-20(22)-ENOLIDE, 3-beta,12-beta,14-TRIHYDROXY-, 3-ACETATERefChem:10726783-Monoacetyldigoxigenin3-AcetyldigoxigeninDigoxigenin-3-acetateBRN 47247293-beta,12-beta,14-Trihydroxy-5-beta-card-20(22)-enolide 3-acetateCard-20(22)-enolide, 3-(acetyloxy)-3,14-dihydroxy-, (3-beta,5-beta,12-beta)-DTXSID1010014103-(Acetyloxy)-12,14-dihydroxycard-20(22)-enolide(8xi,9xi)-3beta-(Acetyloxy)-12beta,14-dihydroxy-5beta-card-20(22)-enolide
Show more names
Card-20(22)-enolide, 3-(acetyloxy)-12,14-dihydroxy-, (3β,5β,12β)-
Database identifiers
- CAS
80680-86-0- PubChem CID
- 54599
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 93.1 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 821
Physicochemical properties
- Melting point
- 260 · 260-264.5 °C
- Boiling point
- 590.2 · 590.2±50.0 °C(Predicted)
- Density
- 1.26 · 1.26±0.1 g/cm3(Predicted)
- pka
- 14.42 · 14.42±0.70(Predicted)
Chemistry & industry
Suppliers1 total
HONEST JOY HOLDINGS LIMITED[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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