Convallatoxol
[CAS# 3253-62-1]

Identification

• Classification: Biochemical >> Chinese herbal medicine ingredients
• Name: Convallatoxol
• Synonyms: 4-[(3S,5S,10R,13R,14S,17R)-5,14-Dihydroxy-10-(Hydroxymethyl)-13-Methyl-3-[(2S,5S)-3,4,5-Trihydroxy-6-Methyl-Tetrahydropyran-2-Yl]Oxy-2,3,4,6,7,8,9,11,12,15,16,17-Dodecahydro-1H-Cyclopenta[A]Phenanthren-17-Yl]-5H-Furan-2-One; 4-[(3S,5S,10R,13R,14S,17R)-5,14-Dihydroxy-10-(Hydroxymethyl)-13-Methyl-3-[[(2S,5S)-3,4,5-Trihydroxy-6-Methyl-2-Tetrahydropyranyl]Oxy]-2,3,4,6,7,8,9,11,12,15,16,17-Dodecahydro-1H-Cyclopenta[A]Phenanthren-17-Yl]-5H-Furan-2-One; 4-[(3S,5S,10R,13R,14S,17R)-5,14-Dihydroxy-13-Methyl-10-Methylol-3-[(2S,5S)-3,4,5-Trihydroxy-6-Methyl-Tetrahydropyran-2-Yl]Oxy-2,3,4,6,7,8,9,11,12,15,16,17-Dodecahydro-1H-Cyclopenta[A]Phenanthren-17-Yl]-5H-Furan-2-One
• Molecular Formula: C₂₉H₄₄O₁₀
• Molecular Weight: 552.66
• CAS Registry Number: 3253-62-1
• SMILES: [C@]45([C@@](O)(C1C([C@@]3([C@](O)(CC1)C[C@@H](O[C@H]2OC([C@@H](O)C(O)C2O)C)CC3)CO)CC4)CC[C@@H]5C6=CC(OC6)=O)C
• InChI: 1S/C29H44O10/c1-15-22(32)23(33)24(34)25(38-15)39-17-3-8-27(14-30)19-4-7-26(2)18(16-11-21(31)37-13-16)6-10-29(26,36)20(19)5-9-28(27,35)12-17/h11,15,17-20,22-25,30,32-36H,3-10,12-14H2,1-2H3/t15?,17-,18+,19?,20?,22+,23?,24?,25+,26+,27-,28-,29-/m0/s1
• InChIKey: UQEKVLJMBGSQGS-TXWZKFBRSA-N

Properties

• Density: 1.421g/cm³ (Cal.)
• Boiling point: 765.267°C at 760 mmHg (Cal.)
• Flash point: 249.166°C (Cal.)