3-[(2S,8S,14S,17S)-5-(1H-Indol-3-Ylmethyl)-14-(2-Methylpropyl)-17-(2-Methylsulfanylethyl)-3,6,9,12,15,18-Hexaoxo-8-(Phenylmethyl)-1,4,7,10,13,16-Hexazacyclooctadec-2-Yl]Propanamide
[CAS# 125989-12-0]

Identification

• Name: 3-[(2S,8S,14S,17S)-5-(1H-Indol-3-Ylmethyl)-14-(2-Methylpropyl)-17-(2-Methylsulfanylethyl)-3,6,9,12,15,18-Hexaoxo-8-(Phenylmethyl)-1,4,7,10,13,16-Hexazacyclooctadec-2-Yl]Propanamide
• Synonyms: 3-[(2S,8S,14S,17S)-5-(1H-Indol-3-Ylmethyl)-14-Isobutyl-17-(2-Methylsulfanylethyl)-3,6,9,12,15,18-Hexaoxo-8-(Phenylmethyl)-1,4,7,10,13,16-Hexazacyclooctadec-2-Yl]Propanamide; 3-[(2S,8S,14S,17S)-5-(1H-Indol-3-Ylmethyl)-14-Isobutyl-17-[2-(Methylthio)Ethyl]-3,6,9,12,15,18-Hexaoxo-8-(Phenylmethyl)-1,4,7,10,13,16-Hexazacyclooctadec-2-Yl]Propanamide; 3-[(2S,8S,14S,17S)-8-(Benzyl)-5-(1H-Indol-3-Ylmethyl)-14-Isobutyl-3,6,9,12,15,18-Hexaketo-17-[2-(Methylthio)Ethyl]-1,4,7,10,13,16-Hexazacyclooctadec-2-Yl]Propionamide
• Molecular Formula: C₃₈H₅₀N₈O₇S
• Molecular Weight: 762.92
• CAS Registry Number: 125989-12-0
• SMILES: [C@H]1(NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)C(NC1=O)CC2=C[NH]C3=C2C=CC=C3)CC4=CC=CC=C4)CC(C)C)CCSC)CCC(=O)N
• InChI: 1S/C38H50N8O7S/c1-22(2)17-29-37(52)44-28(15-16-54-3)36(51)43-27(13-14-32(39)47)35(50)46-31(19-24-20-40-26-12-8-7-11-25(24)26)38(53)45-30(18-23-9-5-4-6-10-23)34(49)41-21-33(48)42-29/h4-12,20,22,27-31,40H,13-19,21H2,1-3H3,(H2,39,47)(H,41,49)(H,42,48)(H,43,51)(H,44,52)(H,45,53)(H,46,50)/t27-,28-,29-,30-,31?/m0/s1
• InChIKey: HOUZPIDCIQWWLS-FGHIVKBXSA-N

Properties

• Density: 1.197g/cm³ (Cal.)
• Boiling point: 1252.894°C at 760 mmHg (Cal.)
• Flash point: 711.525°C (Cal.)