(2S)-1-[(4R,7S,10S,16S,19S)-19-Amino-7-(2-Amino-2-Oxoethyl)-13-[(2S)-Butan-2-Yl]-10-(1-Hydroxyethyl)-16-[(4-Hydroxyphenyl)Methyl]-20,20-Dimethyl-6,9,12,15,18-Pentaoxo1,2-Dithia-5,8,11,14,17-Pentazacycloicosane-4-Carbonyl]-N-[(2S)-1-[(2-Amino-2-Oxoethyl)Amino]-4-Methyl-1-Oxopentan-2-Yl]Pyrrolidine-2-Carboxamide
[CAS# 78578-24-2]

Identification

• Name: (2S)-1-[(4R,7S,10S,16S,19S)-19-Amino-7-(2-Amino-2-Oxoethyl)-13-[(2S)-Butan-2-Yl]-10-(1-Hydroxyethyl)-16-[(4-Hydroxyphenyl)Methyl]-20,20-Dimethyl-6,9,12,15,18-Pentaoxo1,2-Dithia-5,8,11,14,17-Pentazacycloicosane-4-Carbonyl]-N-[(2S)-1-[(2-Amino-2-Oxoethyl)Amino]-4-Methyl-1-Oxopentan-2-Yl]Pyrrolidine-2-Carboxamide
• Synonyms: (2S)-1-[(4R,7S,10S,16S,19S)-19-Amino-7-(2-Amino-2-Oxo-Ethyl)-10-(1-Hydroxyethyl)-16-[(4-Hydroxyphenyl)Methyl]-20,20-Dimethyl-6,9,12,15,18-Pentaoxo-13-Sec-Butyl-1,2-Dithia-5,8,11,14,17-Pentazacycloicosane-4-Carbonyl]-N-[(1S)-1-[(2-Amino-2-Oxo-Ethyl)Carbamoyl]-3-Methyl-Butyl]Pyrrolidine-2-Carboxamide; (2S)-1-[[(4R,7S,10S,16S,19S)-19-Amino-7-(2-Amino-2-Oxoethyl)-10-(1-Hydroxyethyl)-16-[(4-Hydroxyphenyl)Methyl]-20,20-Dimethyl-6,9,12,15,18-Pentaoxo-13-Sec-Butyl-1,2-Dithia-5,8,11,14,17-Pentazacycloicos-4-Yl]-Oxomethyl]-N-[(1S)-1-[[(2-Amino-2-Oxoethyl)Amino]-Oxomethyl]-3-Methylbutyl]-2-Pyrrolidinecarboxamide; (2S)-1-[(4R,7S,10S,16S,19S)-19-Amino-7-(2-Amino-2-Keto-Ethyl)-16-(4-Hydroxybenzyl)-10-(1-Hydroxyethyl)-6,9,12,15,18-Pentaketo-20,20-Dimethyl-13-Sec-Butyl-1,2-Dithia-5,8,11,14,17-Pentazacycloicosane-4-Carbonyl]-N-[(1S)-1-[(2-Amino-2-Keto-Ethyl)Carbamoyl]-3-Methyl-Butyl]Pyrrolidine-2-Carboxamide
• Molecular Formula: C₄₄H₆₉N₁₁O₁₂S₂
• Molecular Weight: 1008.22
• CAS Registry Number: 78578-24-2
• SMILES: [C@H]1(NC(=O)C(NC(=O)[C@@H](NC(=O)[C@H](N)C(SSC[C@H](NC(=O)[C@@H](NC1=O)CC(=O)N)C(=O)N2[C@H](C(=O)N[C@H](C(=O)NCC(=O)N)CC(C)C)CCC2)(C)C)CC3=CC=C(O)C=C3)[C@H](CC)C)[C@H](O)C
• InChI: 1S/C44H69N11O12S2/c1-8-22(4)33-40(64)54-34(23(5)56)41(65)50-28(18-31(45)58)37(61)52-29(43(67)55-15-9-10-30(55)39(63)49-26(16-21(2)3)36(60)48-19-32(46)59)20-68-69-44(6,7)35(47)42(66)51-27(38(62)53-33)17-24-11-13-25(57)14-12-24/h11-14,21-23,26-30,33-35,56-57H,8-10,15-20,47H2,1-7H3,(H2,45,58)(H2,46,59)(H,48,60)(H,49,63)(H,50,65)(H,51,66)(H,52,61)(H,53,62)(H,54,64)/t22-,23+,26-,27-,28-,29-,30-,33?,34-,35-/m0/s1
• InChIKey: JEABNJWJOWZLGU-FFABKICPSA-N

Properties

• Density: 1.246g/cm³ (Cal.)
• Boiling point: 1452.298°C at 760 mmHg (Cal.)
• Flash point: 832.12°C (Cal.)