(1S-(1alpha,2-(R*(R*)),3abeta,6aalpha))-2-(2-((1-(Ethoxycarbonyl)-3-Phenylpropyl)Amino)-1-Oxopropyl)Octahydro-Cyclopenta(c)Pyrrole-1-Carboxylic Acid Octyl Ester (Z)-2-Butenedioate (1:1)
[CAS# 123060-44-6]

Identification

• Name: (1S-(1alpha,2-(R*(R*)),3abeta,6aalpha))-2-(2-((1-(Ethoxycarbonyl)-3-Phenylpropyl)Amino)-1-Oxopropyl)Octahydro-Cyclopenta(c)Pyrrole-1-Carboxylic Acid Octyl Ester (Z)-2-Butenedioate (1:1)
• Synonyms: Hoe 065
• Molecular Formula: C₃₅H₅₂N₂O₉
• Molecular Weight: 644.80
• CAS Registry Number: 123060-44-6
• SMILES: [C@@H]12N([C@@H](C[C@@H]1CCC2)C(OCCCCCCCC)=O)C(=O)[C@@H](N[C@H](C(OCC)=O)CCC3=CC=CC=C3)C.O=C(O)\C=C\C(=O)O
• InChI: 1S/C31H48N2O5.C4H4O4/c1-4-6-7-8-9-13-21-38-31(36)28-22-25-17-14-18-27(25)33(28)29(34)23(3)32-26(30(35)37-5-2)20-19-24-15-11-10-12-16-24;5-3(6)1-2-4(7)8/h10-12,15-16,23,25-28,32H,4-9,13-14,17-22H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t23-,25-,26-,27-,28-;/m0./s1
• InChIKey: RCEDCOCCCMIKCY-ZVCJTHDASA-N

Properties

• Boiling point: 643.6°C at 760 mmHg (Cal.)
• Flash point: 343.1°C (Cal.)