3-{[2,6-Dideoxyhexopyranosyl-(1->4)-2,6-dideoxyhexopyranosyl-(1->4)-2,6-dideoxyhexopyranosyl]oxy}-16-(formyloxy)-14-hydroxycard-20(22)-enolide
Basic information
- CAS
3261-53-8- Standard SMILES
CC1OC(OC2C(O)CC(OC3C(O)CC(OC4CCC5(C)C(CCC6C5CCC5(C)C(C7=CC(=O)OC7)C(OC=O)CC65O)C4)OC3C)OC2C)CC(O)C1O- InChIKey
GZZJHPZDXZCDDA-UHFFFAOYSA-N- Molecular formula
- C42H64O15
- Average molar mass
- 808.9 g/mol
- Monoisotopic mass
- 808.42452133
Overview
gitaloxin has been reported in Digitalis purpurea with data available.
Names & identifiers
- Preferred name
- 3-{[2,6-Dideoxyhexopyranosyl-(1->4)-2,6-dideoxyhexopyranosyl-(1->4)-2,6-dideoxyhexopyranosyl]oxy}-16-(formyloxy)-14-hydroxycard-20(22)-enolide
- IUPAC
- [3-[5-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-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-16-yl] formate
Names & synonyms
[3-[5-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-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-16-yl] formate(3-(5-(5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-hydroxy-6-methyloxan-2-yl)oxy-4-hydroxy-6-methyloxan-2-yl)oxy-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-16-yl) formate3-((2,6-Dideoxyhexopyranosyl-(1->4)-2,6-dideoxyhexopyranosyl-(1->4)-2,6-dideoxyhexopyranosyl)oxy)-16-(formyloxy)-14-hydroxycard-20(22)-enolide3-{[2,6-Dideoxyhexopyranosyl-(1->4)-2,6-dideoxyhexopyranosyl-(1->4)-2,6-dideoxyhexopyranosyl]oxy}-16-(formyloxy)-14-hydroxycard-20(22)-enolideRefChem:272875SCHEMBL1814653NS00029307
Database identifiers
- CAS
3261-53-8- PubChem CID
- 71123
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 209 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 15
- Rotatable bonds
- 9
- Heavy atoms
- 57
- Formal charge
- 0
- Complexity
- 1,510
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Related reactions
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Compound notes
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