(12-beta,22E,24E)-12-(Acetyloxy)-22,23,24,25-Tetradehydro-Simplexin
[CAS# 76402-66-9]

Identification

• Name: (12-beta,22E,24E)-12-(Acetyloxy)-22,23,24,25-Tetradehydro-Simplexin
• Synonyms: Yuanhuadine
• Molecular Formula: C₃₂H₄₂O₁₀
• Molecular Weight: 586.68
• CAS Registry Number: 76402-66-9
• SMILES: [C@@H]14[C@@]3(O[C@@]2(O[C@H]1[C@@](O2)([C@H](OC(=O)C)[C@H]3C)C(=C)C)\C=C\C=C\CCCCC)[C@H]6[C@](O)([C@H](O)[C@]5(O[C@@H]45)CO)C(=O)C(=C6)C
• InChI: 1S/C32H42O10/c1-7-8-9-10-11-12-13-14-29-40-26-22-25-28(16-33,39-25)27(36)30(37)21(15-18(4)23(30)35)32(22,42-29)19(5)24(38-20(6)34)31(26,41-29)17(2)3/h11-15,19,21-22,24-27,33,36-37H,2,7-10,16H2,1,3-6H3/b12-11+,14-13+/t19-,21-,22+,24-,25+,26-,27-,28+,29-,30-,31+,32+/m1/s1
• InChIKey: NHELFTYSELEEFD-SVAWBNMMSA-N

Properties

• Density: 1.348g/cm³ (Cal.)
• Boiling point: 704.441°C at 760 mmHg (Cal.)
• Flash point: 222.416°C (Cal.)