Calotropin
[CAS# 1986-70-5]

Identification

• Name: Calotropin
• Synonyms: Card-20(22)-Enolide, 14-Hydroxy-19-Oxo-3,2-((Tetrahydro-3,4-Dihydroxy-6-Methyl-2H-Pyran-2,3-Diyl)Bis(Oxy))-, (2Alpha(2S,4S,6R),3Beta,5Alpha)-; Cardenolide; Hsdb 3470
• Molecular Formula: C₂₉H₄₀O₉
• Molecular Weight: 532.63
• CAS Registry Number: 1986-70-5
• SMILES: [C@@]67([C@H](O[C@@H]5C[C@@H]4CC[C@H]3[C@]2(CC[C@H](C1=CC(=O)OC1)[C@]2(CC[C@@H]3[C@]4(C[C@H]5O6)C=O)C)O)O[C@@H](C[C@@H]7O)C)O
• InChI: 1S/C29H40O9/c1-15-9-23(31)29(34)25(36-15)37-21-11-17-3-4-20-19(27(17,14-30)12-22(21)38-29)5-7-26(2)18(6-8-28(20,26)33)16-10-24(32)35-13-16/h10,14-15,17-23,25,31,33-34H,3-9,11-13H2,1-2H3/t15-,17+,18-,19+,20-,21-,22-,23+,25+,26-,27-,28+,29+/m1/s1
• InChIKey: OWPWFVVPBYFKBG-NYVHBPEFSA-N

Properties

• Density: 1.4±0.1g/cm³ (Cal.)
• Boiling point: 733.5±60.0°C at 760 mmHg (Cal.)
• Flash point: 241.5±26.4°C (Cal.)