Gitoxin, tetraacetate
Basic information
- CAS
29253-86-9- 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](OC3[C@@H](OC(C)=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@@H](O)C[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)O[C@@H]1C- InChIKey
PUCLYQTTYFLJOQ-QWAIYLRASA-N- Molecular formula
- C49H72O18
- Average molar mass
- 949.1 g/mol
- Monoisotopic mass
- 948.47186544
Names & identifiers
- Preferred name
- Gitoxin, tetraacetate
- IUPAC
- [(2R,4S,6R)-3-[(2S,4S,5R,6R)-4-acetyloxy-5-[(2S,4S,5R,6R)-4,5-diacetyloxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-[[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-14,16-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
Names & synonyms
Gitoxin, tetraacetate29253-86-9RefChem:1085804Tetraacetylgitoxin
Database identifiers
- CAS
29253-86-9- PubChem CID
- 207167
Properties
Computed structural properties
- XLogP
- 3.3
- 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
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Compound notes
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