Methyl (3beta,16beta,17alpha,18beta,20alpha)-11,17-dimethoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]yohimban-16-carboxylate
[CAS 8058-25-1]

Identification

• Name: Methyl (3beta,16beta,17alpha,18beta,20alpha)-11,17-dimethoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]yohimban-16-carboxylate
• Synonyms: (-)-reserpine; (1S,2R,3R,4aS,13bR,14aS)-2,11-Dimethoxy-3-(3,4,5-trimethoxy-benzoyloxy)-1,2,3,4,4a,5,7,8,13,13b,14,14a-dodecahydro-indolo[2',3':3,4]pyrido[1,2-b]isoquinoline-1-carboxylic acid methyl ester; (1S,2R,3R,4aS,13bR,14aS)-methyl 2,11-dimethoxy-3-((3,4,5-trimethoxybenzoyl)oxy)-1,2,3,4,4a,5,7,8,13,13b,14,14a-dodecahydroindolo[2',3':3,4]pyrido[1,2-b]isoquinoline-1-carboxylate
• Molecular Formula: C₃₃H₄₀N₂O₉
• Molecular Weight: 608.68
• CAS Registry Number: 8058-25-1
• SMILES: CO[C@H]1[C@@H](C[C@@H]2CN3CCC4=C([C@H]3C[C@@H]2[C@@H]1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC
• InChI: 1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1
• InChIKey: QEVHRUUCFGRFIF-MDEJGZGSSA-N

Properties

• Density: 1.3±0.1g/cm³ (Cal.)
• Melting point: 264°C (Expl.)
• Boiling point: 700.1±60.0°C at 760 mmHg (Cal.)
• Flash point: 377.2±32.9°C (Cal.)
• solubility: Soluble to 75 mM in DMSO

Safety Data

• Safety Description: Safety glasses if handling powder. Do not exceed the stateddose if taking as medication.

References

• (1): R. Brent Dixon and David C. Muddiman. Study of the ionization mechanism in hybrid laser based desorption techniques, Analyst, 2010, 135, 880.