Adonitoxin
[CAS# 17651-61-5]

Identification

• Name: Adonitoxin
• Synonyms: (3S,5R,8R,9S,10R,13R,14S,16S,17R)-14,16-Dihydroxy-13-Methyl-17-(5-Oxo-2H-Furan-3-Yl)-3-[(2R,3R,4R,5R,6S)-3,4,5-Trihydroxy-6-Methyl-Tetrahydropyran-2-Yl]Oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-Tetradecahydrocyclopenta[A]Phenanthrene-10-Carbaldehyde; (3S,5R,8R,9S,10R,13R,14S,16S,17R)-14,16-Dihydroxy-13-Methyl-17-(5-Oxo-2H-Furan-3-Yl)-3-[[(2R,3R,4R,5R,6S)-3,4,5-Trihydroxy-6-Methyl-2-Tetrahydropyranyl]Oxy]-1,2,3,4,5,6,7,8,9,11,12,15,16,17-Tetradecahydrocyclopenta[A]Phenanthrene-10-Carboxaldehyde; (3S,5R,8R,9S,10R,13R,14S,16S,17R)-14,16-Dihydroxy-17-(5-Keto-2H-Furan-3-Yl)-13-Methyl-3-[(2R,3R,4R,5R,6S)-3,4,5-Trihydroxy-6-Methyl-Tetrahydropyran-2-Yl]Oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-Tetradecahydrocyclopenta[A]Phenanthrene-10-Carbaldehyde
• Molecular Formula: C₂₉H₄₂O₁₀
• Molecular Weight: 550.64
• CAS Registry Number: 17651-61-5
• EINECS: 241-632-9
• SMILES: [C@]25([C@@]([C@@H](C1=CC(=O)OC1)[C@H](C2)O)(CC[C@@H]6[C@]4(CC[C@H](O[C@H]3[C@@H]([C@H](O)[C@H]([C@@H](O3)C)O)O)C[C@H]4CC[C@@H]56)C=O)C)O
• InChI: 1S/C29H42O10/c1-14-23(33)24(34)25(35)26(38-14)39-17-5-8-28(13-30)16(10-17)3-4-19-18(28)6-7-27(2)22(15-9-21(32)37-12-15)20(31)11-29(19,27)36/h9,13-14,16-20,22-26,31,33-36H,3-8,10-12H2,1-2H3/t14-,16+,17-,18-,19+,20-,22-,23-,24+,25+,26-,27+,28+,29-/m0/s1
• InChIKey: ARANEVHRNOGYRH-BBNLJEPRSA-N

Properties

• Density: 1.414g/cm³ (Cal.)
• Boiling point: 764.634°C at 760 mmHg (Cal.)
• Flash point: 249.723°C (Cal.)