Basic information
- CAS
29701-13-1- Standard SMILES
CC(=O)O[C@H]1[C@@H](OC(C)=O)C[C@@H](O[C@H]2[C@@H](OC(C)=O)C[C@@H](O[C@H]3[C@@H](OC(C)=O)C[C@@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]5(C)[C@@H](C7=CC(=O)OC7)CCC65O)C4)O[C@@H]3C)O[C@@H]2C)O[C@@H]1C- InChIKey
RASGVLIRXOAHJT-NNVSSKCNSA-N- Molecular formula
- C49H72O18
- Average molar mass
- 949.1 g/mol
- Monoisotopic mass
- 948.47186544
Names & identifiers
- Preferred name
- Digoxin, teraacetate
- IUPAC
- [(2R,3R,4S,6S)-3-[(2R,4S,5R,6R)-4-acetyloxy-5-[(2R,4S,5R,6R)-4,5-diacetyloxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-[[(3S,5R,8R,9S,10S,12R,13S,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]oxy]-2-methyloxan-4-yl] acetate
- English name
- Digoxin, teraacetate
- Molecular formula
- C49H72O18
- Molecular weight
- 949.09
Names & synonyms
Digoxin, teraacetate29701-13-1RefChem:1083574Tetraacetyldigoxin
Database identifiers
- CAS
29701-13-1- PubChem CID
- 207339
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 227 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 18
- Rotatable bonds
- 15
- Heavy atoms
- 67
- Formal charge
- 0
- Complexity
- 1,910
Physicochemical properties
- EWG's Food Scores
- 1 · 1
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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