N-[6-(Hydroxymethyl)-9-(1H-Indol-3-Ylmethyl)-17-Methyl-2,5,8,11,15-Pentaoxo-1-Oxa-4,7,10,14-Tetrazacycloheptadec-16-Yl]-2-[[(10E,12E)-17-Hydroxy-9-Oxooctadeca-10,12-Dienoyl]Amino]Pentanediamide
[CAS# 156223-07-3]

Identification

• Name: N-[6-(Hydroxymethyl)-9-(1H-Indol-3-Ylmethyl)-17-Methyl-2,5,8,11,15-Pentaoxo-1-Oxa-4,7,10,14-Tetrazacycloheptadec-16-Yl]-2-[[(10E,12E)-17-Hydroxy-9-Oxooctadeca-10,12-Dienoyl]Amino]Pentanediamide
• Synonyms: N-[6-(Hydroxymethyl)-9-(1H-Indol-3-Ylmethyl)-17-Methyl-2,5,8,11,15-Pentaoxo-1-Oxa-4,7,10,14-Tetrazacycloheptadec-16-Yl]-2-[[(10E,12E)-17-Hydroxy-9-Oxo-Octadeca-10,12-Dienoyl]Amino]Pentanediamide; 2-[[(10E,12E)-17-Hydroxy-1,9-Dioxooctadeca-10,12-Dienyl]Amino]-N-[6-(Hydroxymethyl)-9-(1H-Indol-3-Ylmethyl)-17-Methyl-2,5,8,11,15-Pentaoxo-1-Oxa-4,7,10,14-Tetrazacycloheptadec-16-Yl]Pentanediamide; 2-[[(10E,12E)-17-Hydroxy-9-Keto-Octadeca-10,12-Dienoyl]Amino]-N-[9-(1H-Indol-3-Ylmethyl)-2,5,8,11,15-Pentaketo-17-Methyl-6-Methylol-1-Oxa-4,7,10,14-Tetrazacycloheptadec-16-Yl]Glutaramide
• Molecular Formula: C₄₆H₆₆N₈O₁₂
• Molecular Weight: 923.07
• CAS Registry Number: 156223-07-3
• SMILES: C2=C(C1=CC=CC=C1[NH]2)CC3NC(=O)CCNC(=O)C(NC(=O)C(NC(=O)CCCCCCCC(=O)\C=C\C=C\CCCC(O)C)CCC(=O)N)C(OC(=O)CNC(=O)C(NC3=O)CO)C
• InChI: 1S/C46H66N8O12/c1-29(56)15-9-5-3-6-10-16-32(57)17-11-7-4-8-12-20-39(59)51-35(21-22-38(47)58)44(63)54-42-30(2)66-41(61)27-50-43(62)37(28-55)53-45(64)36(52-40(60)23-24-48-46(42)65)25-31-26-49-34-19-14-13-18-33(31)34/h3,6,10,13-14,16,18-19,26,29-30,35-37,42,49,55-56H,4-5,7-9,11-12,15,17,20-25,27-28H2,1-2H3,(H2,47,58)(H,48,65)(H,50,62)(H,51,59)(H,52,60)(H,53,64)(H,54,63)/b6-3+,16-10+
• InChIKey: YUBIUAUSTIXPQN-BOPDVPAVSA-N

Properties

• Density: 1.304g/cm³ (Cal.)
• Boiling point: 1392.899°C at 760 mmHg (Cal.)
• Flash point: 796.196°C (Cal.)