16-Isovalerylgitoxin
Basic information
- CAS
26184-94-1- Standard SMILES
CC(C)CC(=O)OC1C[C@]2(O)[C@@H]3CC[C@@H]4C[C@@H](O[C@H]5C[C@H](O)[C@H](O[C@H]6C[C@H](O)[C@H](O[C@H]7C[C@H](O)[C@H](O)[C@@H](C)O7)[C@@H](C)O6)[C@@H](C)O5)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@@H]1C1=CC(=O)OC1- InChIKey
WAUXRNRLQUPPMA-UHFFFAOYSA-N- Molecular formula
- C46H72O15
- Average molar mass
- 865.1 g/mol
- Monoisotopic mass
- 864.48712159
Names & identifiers
- Preferred name
- 16-Isovalerylgitoxin
- IUPAC
- [(3S,5R,8R,9S,10S,13R,14S,17S)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,4S,5S,6R)-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] 3-methylbutanoate
- English name
- 3β-[[4-O-[4-O-(2,6-Dideoxy-β-D-ribo-hexopyranosyl)-2,6-dideoxy-β-D-ribo-hexopyranosyl]-2,6-dideoxy-β-D-ribo-hexopyranosyl]oxy]-14-hydroxy-16β-(3-methyl-1-oxobutoxy)-5β-card-20(22)-enolide
- Molecular formula
- C46H72O15
- Molecular weight
- 865.07
Names & synonyms
16-Isovalerylgitoxin26184-94-1RefChem:1057563Gitoxin, 16-isovalerate16-O-ISOVALERYLGITOXIN3-((O-2,6-Dideoxy-beta-D-ribo-hexopyranosyl-(1-4)-O-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1-4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl)oxy)-14-hydroxy-16-(3-methyl-1-oxobutoxy)card-20(22)-enolide (3beta,5beta,16beta)-Card-20(22)-enolide, 3-((O-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1-4)-O-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1-4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl)oxy)-14-hydroxy-16-(3-methyl-1-oxobutoxy)-, (3beta,5beta,16beta)-3β-[[4-O-[4-O-(2,6-Dideoxy-β-D-ribo-hexopyranosyl)-2,6-dideoxy-β-D-ribo-hexopyranosyl]-2,6-dideoxy-β-D-ribo-hexopyranosyl]oxy]-14-hydroxy-16β-(3-methyl-1-oxobutoxy)-5β-card-20(22)-enolideCard-20(22)-enolide, 3-[(O-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-16-(3-methyl-1-oxobutoxy)-, (3β,5β,16β)- (9CI)
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 209 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 15
- Rotatable bonds
- 11
- Heavy atoms
- 61
- Formal charge
- 0
- Complexity
- 1,620
Physicochemical properties
- Boiling point
- 939.9 · 939.9±65.0 °C(Predicted)
- Density
- 1.31 · 1.31±0.1 g/cm3(Predicted)
- pka
- 13.5 · 13.50±0.70(Predicted)
- EWG's Food Scores
- 1 · 1
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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