Isotriornicine
[CAS# 81559-22-0]

Identification

• Name: Isotriornicine
• Synonyms: [(E)-5-[3-[(5R)-5-[3-(Acetyl-Hydroxy-Amino)Propyl]-3,6-Dioxo-Piperazin-2-Yl]Propyl-Hydroxy-Amino]-3-Methyl-5-Oxo-Pent-3-Enyl] (2S)-2-Acetamido-5-[Hydroxy-[(E)-5-Hydroxy-3-Methyl-Pent-2-Enoyl]Amino]Pentanoate; (2S)-2-Acetamido-5-[Hydroxy-[(E)-5-Hydroxy-3-Methyl-1-Oxopent-2-Enyl]Amino]Pentanoic Acid [(E)-5-[3-[(5R)-5-[3-(Acetyl-Hydroxyamino)Propyl]-3,6-Dioxo-2-Piperazinyl]Propyl-Hydroxyamino]-3-Methyl-5-Oxopent-3-Enyl] Ester; (2S)-2-Acetamido-5-[Hydroxy-[(E)-5-Hydroxy-3-Methyl-Pent-2-Enoyl]Amino]Valeric Acid [(E)-5-[3-[(5R)-5-[3-(Acetyl-Hydroxy-Amino)Propyl]-3,6-Diketo-Piperazin-2-Yl]Propyl-Hydroxy-Amino]-5-Keto-3-Methyl-Pent-3-Enyl] Ester
• Molecular Formula: C₃₁H₅₀N₆O₁₂
• Molecular Weight: 698.77
• CAS Registry Number: 81559-22-0
• SMILES: [C@@H]1(NC(=O)C(NC1=O)CCCN(O)C(=O)\C=C(\CCOC(=O)[C@@H](NC(=O)C)CCCN(O)C(=O)\C=C(\CCO)C)C)CCCN(O)C(=O)C
• InChI: 1S/C31H50N6O12/c1-20(11-16-38)18-27(41)37(48)15-7-10-26(32-22(3)39)31(45)49-17-12-21(2)19-28(42)36(47)14-6-9-25-30(44)33-24(29(43)34-25)8-5-13-35(46)23(4)40/h18-19,24-26,38,46-48H,5-17H2,1-4H3,(H,32,39)(H,33,44)(H,34,43)/b20-18+,21-19+/t24-,25?,26+/m1/s1
• InChIKey: OEZAYKMYHOLRMX-BWUPFESSSA-N

Properties

• Density: 1.28g/cm³ (Cal.)