(1alpha,6alpha,8xi,10alpha,14alpha,16beta,17xi)-20-Ethyl-13-hydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitane-8,14-diyl bis(4-methoxybenzoate)
[CAS# 86408-15-3]

Identification

• Name: (1alpha,6alpha,8xi,10alpha,14alpha,16beta,17xi)-20-Ethyl-13-hydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitane-8,14-diyl bis(4-methoxybenzoate)
• Synonyms: Aconitane-8,13,14-triol, 20-ethyl-1,6,16-trimethoxy-4-(methoxymethyl)-,8,14-bis(4-methoxybenzoate), (1α,6α,14α,16β)-
• Molecular Formula: C₄₁H₅₃NO₁₁
• Molecular Weight: 735.86
• CAS Registry Number: 86408-15-3
• SMILES: O=C(O[C@@H]6[C@@H]4C5(OC(=O)c1ccc(OC)cc1)C7C2N(CC)C[C@]3([C@H](C2([C@@H](OC)CC3)[C@H]4C[C@]6(O)[C@@H](OC)C5)[C@H]7OC)COC)c8ccc(OC)cc8
• InChI: 1S/C41H53NO11/c1-8-42-21-38(22-46-2)18-17-28(49-5)41-27-19-39(45)29(50-6)20-40(31(34(41)42)32(51-7)33(38)41,53-37(44)24-11-15-26(48-4)16-12-24)30(27)35(39)52-36(43)23-9-13-25(47-3)14-10-23/h9-16,27-35,45H,8,17-22H2,1-7H3/t27-,28-,29-,30+,31?,32-,33+,34?,35+,38-,39-,40?,41?/m0/s1
• InChIKey: RYCIRRXOFHVZHA-RXGIIPCDSA-N

Properties

• Density: 1.32g/cm³ (Cal.)