Gitoxin, triacetate

HCID 201994

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Basic information

CAS: 7242-09-3
Standard SMILES: CC(=O)O[C@H]1[C@@H](OC(C)=O)C[C@@H](O[C@H]2[C@@H](O[C@@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)C[C@@H](O[C@H]3CC[C@@]4(C)[C@H](CC[C@@H]5[C@@H]4CC[C@]4(C)[C@@H](C6=CC(=O)OC6)[C@@H](OC(C)=O)CC54O)C3)O[C@@H]2C)O[C@@H]1C
InChIKey: CVGGQRANNUATGL-SPYCMFSQSA-N
Molecular formula: C47H70O17
Average molar mass: 907 g/mol
Monoisotopic mass: 906.46130076

Names & identifiers

Preferred name: Gitoxin, triacetate
IUPAC: [(2R,3R,4S,6R)-3-acetyloxy-6-[(2R,3R,4S,6S)-6-[[(3S,5R,8R,9S,10S,13R,16S,17R)-16-acetyloxy-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]-4-[(2R,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2-methyloxan-3-yl]oxy-2-methyloxan-4-yl] acetate
English name: 16β-(Acetyloxy)-3β-[[4-O-[4-O-(3-O,4-O-diacetyl-2,6-dideoxy-β-D-ribo-hexopyranosyl)-2,6-dideoxy-β-D-ribo-hexopyranosyl]-2,6-dideoxy-β-D-ribo-hexopyranosyl]oxy]-14-hydroxy-5β-card-20(22)-enolide
Molecular formula: C47H70O17
Molecular weight: 907.06

Names & synonyms

Gitoxin, triacetate7242-09-3RefChem:1085805Gitoxin, 3''',4''',16-triacetateTriacetylgitoxin16β-(Acetyloxy)-3β-[[4-O-[4-O-(3-O,4-O-diacetyl-2,6-dideoxy-β-D-ribo-hexopyranosyl)-2,6-dideoxy-β-D-ribo-hexopyranosyl]-2,6-dideoxy-β-D-ribo-hexopyranosyl]oxy]-14-hydroxy-5β-card-20(22)-enolideCard-20(22)-enolide, 16-(acetyloxy)-3-[(O-3,4-di-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,16β)- (9CI)

Database identifiers

CAS: 7242-09-3
PubChem CID: 201994

Properties

Computed structural properties

XLogP: 2.7
Topological polar surface area: 221 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 17
Rotatable bonds: 13
Heavy atoms: 64
Formal charge: 0
Complexity: 1,790

Physicochemical properties

Boiling point: 930.3 · 930.3±65.0 °C(Predicted)
Density: 1.32 · 1.32±0.1 g/cm3(Predicted)
pka: 13.5 · 13.50±0.70(Predicted)
EWG's Food Scores: 1 · 1

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