Basic information
- CAS
20403-61-6- Standard SMILES
CC(=O)O[C@H]1C[C@@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)[C@@H](O)CC43O)C2)O[C@H](C)[C@H]1O[C@@H]1C[C@H](OC(C)=O)[C@H](O[C@@H]2C[C@H](O)[C@H](O)[C@@H](C)O2)[C@@H](C)O1- InChIKey
ZVNJWBWFCJNGFM-HSFSOFARSA-N- Molecular formula
- C45H68O16
- Average molar mass
- 865 g/mol
- Monoisotopic mass
- 864.45073608
Names & identifiers
- Preferred name
- Gitoxin, 3',3''-diacetate
- IUPAC
- [(2R,3R,4S,6S)-3-[(2R,4S,5R,6R)-4-acetyloxy-5-[(2R,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-[[(3S,5R,8R,9S,10S,13R,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, 3',3''-diacetate20403-61-6RefChem:1085802Diacetylgitoxin gamma,deltaCard-20(22)-enolide, 3-((O-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1-4)-O-3-O-acetyl-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1-4)-3-acetyl-2,6-dideoxy-beta-D-ribo-hexopyranosyl)oxy)-14,16-dihydroxy-, (3-beta,5-beta,16-beta)-
Database identifiers
- CAS
20403-61-6- PubChem CID
- 209792
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 215 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 16
- Rotatable bonds
- 11
- Heavy atoms
- 61
- Formal charge
- 0
- Complexity
- 1,670
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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