(1alpha,3alpha,6alpha,10alpha,13alpha,14alpha,15alpha,16beta,17xi)-3,15-Diacetoxy-20-Ethyl-8,13-Dihydroxy-1,6,16-Trimethoxy-4-(Methoxymethyl)Aconitan-14-Yl Benzoate
[CAS# 119347-27-2]

Identification

• Name: (1alpha,3alpha,6alpha,10alpha,13alpha,14alpha,15alpha,16beta,17xi)-3,15-Diacetoxy-20-Ethyl-8,13-Dihydroxy-1,6,16-Trimethoxy-4-(Methoxymethyl)Aconitan-14-Yl Benzoate
• Synonyms: 3,15-Daba; 3,15-Diacetylbenzoylaconine
• Molecular Formula: C₃₆H₄₉NO₁₂
• Molecular Weight: 687.77
• CAS Registry Number: 119347-27-2
• SMILES: O=C(O[C@H]7[C@@]1([C@@H]6C5(C(N(CC)C1)C([C@]3(O)[C@H]4[C@@H](OC(=O)c2ccccc2)[C@](O)([C@@H](OC)[C@@H]3OC(=O)C)C[C@@H]45)[C@@H]6OC)[C@@H](OC)C7)COC)C
• InChI: 1S/C36H49NO12/c1-8-37-16-33(17-43-4)22(47-18(2)38)14-23(44-5)35-21-15-34(41)29(49-32(40)20-12-10-9-11-13-20)24(21)36(42,31(30(34)46-7)48-19(3)39)25(28(35)37)26(45-6)27(33)35/h9-13,21-31,41-42H,8,14-17H2,1-7H3/t21-,22+,23-,24+,25?,26-,27+,28?,29+,30-,31-,33-,34-,35?,36+/m0/s1
• InChIKey: HAPWUGIDIIBQHS-OQEBUXSRSA-N

Properties

• Density: 1.36g/cm³ (Cal.)
• Boiling point: 717.809°C at 760 mmHg (Cal.)
• Flash point: 387.917°C (Cal.)
• Refractive index: 1.598 (Cal.)