2-[(2S,8S,11S,14R,17S)-17-[(2R)-Butan-2-Yl]-8-(1H-Indol-3-Ylmethyl)-11,14-Bis(2-Methylpropyl)-3,6,9,12,15,18-Hexaoxo-1,4,7,10,13,16-Hexazacyclooctadec-2-Yl]Acetamide
[CAS 194660-14-5]

Identification

• Name: 2-[(2S,8S,11S,14R,17S)-17-[(2R)-Butan-2-Yl]-8-(1H-Indol-3-Ylmethyl)-11,14-Bis(2-Methylpropyl)-3,6,9,12,15,18-Hexaoxo-1,4,7,10,13,16-Hexazacyclooctadec-2-Yl]Acetamide
• Synonyms: 2-[(2S,8S,11S,14R,17S)-8-(1H-Indol-3-Ylmethyl)-11,14-Diisobutyl-3,6,9,12,15,18-Hexaoxo-17-Sec-Butyl-1,4,7,10,13,16-Hexazacyclooctadec-2-Yl]Acetamide; 2-[(2S,8S,11S,14R,17S)-8-(1H-Indol-3-Ylmethyl)-11,14-Diisobutyl-3,6,9,12,15,18-Hexaketo-17-Sec-Butyl-1,4,7,10,13,16-Hexazacyclooctadec-2-Yl]Acetamide; 2-[(2S,8S,11S,14R,17S)-17-[(2R)-Butan-2-Yl]-8-(1H-Indol-3-Ylmethyl)-11,14-Bis(2-Methylpropyl)-3,6,9,12,15,18-Hexaoxo-1,4,7,10,13,16-Hexazacyclooctadec-2-Yl]Ethanamide
• Molecular Formula: C₃₅H₅₂N₈O₇
• Molecular Weight: 696.85
• CAS Registry Number: 194660-14-5
• SMILES: [C@@H]1(C(N[C@H](C(NCC(N[C@H](C(N[C@H](C(N[C@@H](C(N1)=O)CC(C)C)=O)CC(C)C)=O)CC2=C[NH]C3=C2C=CC=C3)=O)=O)CC(=O)N)=O)[C@@H](CC)C
• InChI: 1S/C35H52N8O7/c1-7-20(6)30-35(50)42-27(15-28(36)44)31(46)38-17-29(45)39-26(14-21-16-37-23-11-9-8-10-22(21)23)33(48)40-24(12-18(2)3)32(47)41-25(13-19(4)5)34(49)43-30/h8-11,16,18-20,24-27,30,37H,7,12-15,17H2,1-6H3,(H2,36,44)(H,38,46)(H,39,45)(H,40,48)(H,41,47)(H,42,50)(H,43,49)/t20-,24+,25-,26+,27+,30+/m1/s1
• InChIKey: LJGXNPVJAKBNOK-DTWKRICWSA-N

Properties

• Density: 1.135g/cm³ (Cal.)
• Boiling point: 1171.368°C at 760 mmHg (Cal.)
• Flash point: 662.219°C (Cal.)