5-Carboxytetrahydroalstonine
[CAS# 133541-29-4]

Identification

• Name: 5-Carboxytetrahydroalstonine
• Synonyms: 5-Cehas; Methyl 7,8,13,13B,14,14A-Hexahydro-4-Methyl-5-Oxo-4H-Indolo-(2,3-A)Pyrano(3,4-G)Quinolizine-7-Carboxylate; Oxayohimban-5-Carboxylic Acid, 16,17-Didehydro-19-Methyl-21-Oxo-, Methyl Ester, (5Beta,19Alpha,20Alpha)-(+-)-, Compd. With 2-Propanone (1:1)
• Molecular Formula: C₂₄H₂₈N₂O₅
• Molecular Weight: 424.50
• CAS Registry Number: 133541-29-4
• SMILES: [C@H]13N(C(=O)[C@@H]2[C@H](C1)C=CO[C@H]2C)[C@@H](CC4=C3[NH]C5=CC=CC=C45)C(OC)=O.CC(=O)C
• InChI: 1S/C21H22N2O4.C3H6O/c1-11-18-12(7-8-27-11)9-16-19-14(13-5-3-4-6-15(13)22-19)10-17(21(25)26-2)23(16)20(18)24;1-3(2)4/h3-8,11-12,16-18,22H,9-10H2,1-2H3;1-2H3/t11-,12-,16-,17-,18-;/m0./s1
• InChIKey: WSXJOKFIYUUXTN-HOAAAOCKSA-N

Properties

• Boiling point: 592°C at 760 mmHg (Cal.)
• Flash point: 311.8°C (Cal.)