5-beta-Card-20(22)-enolide, 3-beta-((6-deoxy-3-O-methyl-beta-L-glucopyranosyl)oxy)-14-hydroxy-, 4',14-diacetate
Basic information
- CAS
101418-21-7- Standard SMILES
COC1C(O)[C@H](O[C@H]2CC[C@]3(C)C4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(OC(C)=O)C4CC[C@@H]3C2)OC(C)[C@H]1OC(C)=O- InChIKey
HCDHBGAWZMUQSN-DVPCZNHPSA-N- Molecular formula
- C34H50O10
- Average molar mass
- 618.8 g/mol
- Monoisotopic mass
- 618.34039779
Names & identifiers
- Preferred name
- 5-beta-Card-20(22)-enolide, 3-beta-((6-deoxy-3-O-methyl-beta-L-glucopyranosyl)oxy)-14-hydroxy-, 4',14-diacetate
- IUPAC
- [(3R,6R)-6-[[(3S,5R,10S,13R,14S,17R)-14-acetyloxy-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]-5-hydroxy-4-methoxy-2-methyloxan-3-yl] acetate
Names & synonyms
Neriifolin-diacetat [German]Neriifolin-diacetat101418-21-75-beta-Card-20(22)-enolide, 3-beta-((6-deoxy-3-O-methyl-beta-L-glucopyranosyl)oxy)-14-hydroxy-, 4',14-diacetateRefChem:301356DTXSID509061643-[(4-O-Acetyl-6-deoxy-3-O-methylhexopyranosyl)oxy]-14-(acetyloxy)card-20(22)-enolide(8xi,9xi)-3beta-[(4-O-Acetyl-6-deoxy-3-O-methyl-beta-D-glycero-hexopyranosyl)oxy]-14-(acetyloxy)-5beta-card-20(22)-enolide
Database identifiers
- CAS
101418-21-7- PubChem CID
- 58330
- DTXSID
DTXSID50906164
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 127 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 8
- Heavy atoms
- 44
- Formal charge
- 0
- Complexity
- 1,180
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Compound notes
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