Digitoxigenin-beta-tetraacetyl-d-glucoside
Basic information
- CAS
35068-75-8- Standard SMILES
CC(=O)OCC1O[C@@H](O[C@H]2CC[C@]3(C)C4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)C4CC[C@@H]3C2)C(OC(C)=O)C(OC(C)=O)[C@@H]1OC(C)=O- InChIKey
JVPQSPMBCSUIQA-BHICCFOUSA-N- Molecular formula
- C37H52O13
- Average molar mass
- 704.8 g/mol
- Monoisotopic mass
- 704.34079171
Names & identifiers
- Preferred name
- Digitoxigenin-beta-tetraacetyl-d-glucoside
- IUPAC
- [(3R,6R)-3,4,5-triacetyloxy-6-[[(3S,5R,10S,13R,14S,17R)-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]oxan-2-yl]methyl acetate
Names & synonyms
Digitoxigenin-beta-tetraacetyl-d-glucoside(3beta,5beta)-14-Hydroxy-3-(2,3,4,6-tetraacetyl-beta-D-glucopyranosyloxy)card-20(22)-enolide35068-75-8Card-20(22)-enolide, 14-hydroxy-3-((2,3,4,6-tetra-O-acetyl-beta-D-glucopyranosyl)oxy)-, (3-beta,5-beta)-RefChem:338191DTXSID0095651314-Hydroxy-3-[(2,3,4,6-tetra-O-acetylhexopyranosyl)oxy]card-20(22)-enolide(8xi,9xi)-14-Hydroxy-3beta-[(2,3,4,6-tetra-O-acetyl-beta-D-glycero-hexopyranosyl)oxy]-5beta-card-20(22)-enolide
Database identifiers
- CAS
35068-75-8- PubChem CID
- 37038
- DTXSID
DTXSID00956513
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 170 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 13
- Rotatable bonds
- 12
- Heavy atoms
- 50
- Formal charge
- 0
- Complexity
- 1,410
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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