Digitoxin, diacetate
Basic information
- CAS
1289-56-1- Standard SMILES
CC(=O)O[C@H]1C[C@H](O[C@H]2[C@@H](O)C[C@H](OC3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5CC[C@]5(C)[C@@H](C7=CC(=O)OC7)C(C(C)=O)C[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)O[C@H](C)[C@H]1O- InChIKey
BPIANJVPDGVPEM-AFDJNSRISA-N- Molecular formula
- C45H68O15
- Average molar mass
- 849 g/mol
- Monoisotopic mass
- 848.45582146
Names & identifiers
- Preferred name
- Digitoxin, diacetate
- IUPAC
- [(2R,3R,4S,6S)-6-[(2R,3S,4S,6S)-6-[(2R,4S,6R)-6-[[(3S,5R,8R,9S,10S,13R,14S,17R)-16-acetyl-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-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl]oxy-3-hydroxy-2-methyloxan-4-yl] acetate
Names & synonyms
Digitoxin, diacetate1289-56-1RefChem:1083561Diacetyldigitoxin
Database identifiers
- CAS
1289-56-1- PubChem CID
- 200236
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 206 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 15
- Rotatable bonds
- 10
- Heavy atoms
- 60
- Formal charge
- 0
- Complexity
- 1,650
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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