Lanatosides
Basic information
- CAS
17575-20-1- Standard SMILES
CC(=O)OC1CC(OC2C(O)CC(OC3C(O)CC(OC4CCC5(C)C(CCC6C5CCC5(C)C(C7=CC(=O)OC7)CCC65O)C4)OC3C)OC2C)OC(C)C1OC1OC(CO)C(O)C(O)C1O- InChIKey
YFGQJKBUXPKSAW-UHFFFAOYSA-N- Molecular formula
- C49H76O19
- Average molar mass
- 969.1 g/mol
- Monoisotopic mass
- 968.49808019
Overview
See also: Lanatoside A (annotation moved to).
Names & identifiers
- Preferred name
- Lanatosides
- IUPAC
- [6-[4-hydroxy-6-[4-hydroxy-6-[[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]-2-methyloxan-3-yl]oxy-2-methyloxan-3-yl]oxy-2-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl] acetate
- English name
- LANATOSIDE A
- Molecular formula
- C49H76O19
- Molecular weight
- 969.13
Names & synonyms
MLS002701895LanatosidesNSC7532SMR001565481DB-044233(2R,4S)-6-(((2R,4S)-4-hydroxy-6-(((2R,4S,6R)-4-hydroxy-6-(((10S,13R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2,5-dihydrofuran-3-yl)hexadecahydro-1H-cyclopenta[a]phenanthren-3-yl)oxy)-2-methyltetrahydro-2H-pyran-3-yl)oxy)-2-methyltetrahydro-2H-pyran-3-yl)o... [M+H]+DIGILANIDE AadigaldigilanidaLanatosid ALANATOSIDE Adigitoxigenin+2digitoxose+acetyl-digilanidobose
Show more names
20(22),5BETA-CARDENOLID-3BETA,14BETA-DIOL 3BETA-(O-BETA-D-GLUCOPYRANOSYL-(1->4)-O-BETA-D-[3-O-ACETYLDIGITOXOPYRANOSYL]-1(1->4)O-BETA-D-DIGITOXOPYRANOSYL-(1->4)-O-BETA-D-DIGITOXOPYRANOSIDE)Card-20(22)-enolide, 3-[(O-β-D-glucopyranosyl-(1→4)-O-3-O-acetyl-2,6-dideoxy-β-D-ribo-hexopyranosyl-(1→4)-O-2,6-dideoxy-β-D-ribo-hexopyranosyl-(1→4)-2,6-dideoxy-β-D-ribo-hexopyranosyl)oxy]-14-hydroxy-, (3β,5β)-
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 268 Ų
- Hydrogen bond donors
- 7
- Hydrogen bond acceptors
- 19
- Rotatable bonds
- 12
- Heavy atoms
- 68
- Formal charge
- 0
- Complexity
- 1,840
Physicochemical properties
- Melting point
- 245 · 245-248°C
- alpha
- 20 · D20 +31.6° (0.48 g in 25 ml 95% alc); D20 +23.2° (0.95 g in 25 ml dioxane)
- Boiling point
- 738.37 °C · 738.37°C (rough estimate)
- Density
- 1.1154 · 1.1154 (rough estimate)
- refractive index
- 1.65 · 1.6500 (estimate)
- pka
- 12.89 · 12.89±0.70(Predicted)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 4 BU39831E · H4BU39831E
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Compound notes
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