(4R,7S,13S,16R)-7-(4-Aminobutyl)-N-[(2S,3R)-1-Amino-3-Hydroxy-1-Oxobutan-2-Yl]-16-[[(2R)-2-Amino-3-Phenylpropanoyl]Amino]-13-[(4-Hydroxyphenyl)Methyl]-10-(1H-Indol-3-Ylmethyl)-6,9,12,15-Tetraoxo-1,2-Dithia-5,8,11,14-Tetrazacycloheptadecane-4-Carboxamide
[CAS# 147159-51-1]

Identification

• Name: (4R,7S,13S,16R)-7-(4-Aminobutyl)-N-[(2S,3R)-1-Amino-3-Hydroxy-1-Oxobutan-2-Yl]-16-[[(2R)-2-Amino-3-Phenylpropanoyl]Amino]-13-[(4-Hydroxyphenyl)Methyl]-10-(1H-Indol-3-Ylmethyl)-6,9,12,15-Tetraoxo-1,2-Dithia-5,8,11,14-Tetrazacycloheptadecane-4-Carboxamide
• Synonyms: (4R,7S,13S,16R)-7-(4-Aminobutyl)-16-[[(2R)-2-Amino-3-Phenyl-Propanoyl]Amino]-N-[(1S,2R)-1-Carbamoyl-2-Hydroxy-Propyl]-13-[(4-Hydroxyphenyl)Methyl]-10-(1H-Indol-3-Ylmethyl)-6,9,12,15-Tetraoxo-1,2-Dithia-5,8,11,14-Tetrazacycloheptadecane-4-Carboxamide; (4R,7S,13S,16R)-7-(4-Aminobutyl)-16-[[(2R)-2-Amino-1-Oxo-3-Phenylpropyl]Amino]-N-[(1S,2R)-1-Carbamoyl-2-Hydroxypropyl]-13-[(4-Hydroxyphenyl)Methyl]-10-(1H-Indol-3-Ylmethyl)-6,9,12,15-Tetraoxo-1,2-Dithia-5,8,11,14-Tetrazacycloheptadecane-4-Carboxamide; (4R,7S,13S,16R)-7-(4-Aminobutyl)-16-[[(2R)-2-Amino-3-Phenyl-Propanoyl]Amino]-N-[(1S,2R)-1-Carbamoyl-2-Hydroxy-Propyl]-13-(4-Hydroxybenzyl)-10-(1H-Indol-3-Ylmethyl)-6,9,12,15-Tetraketo-1,2-Dithia-5,8,11,14-Tetrazacycloheptadecane-4-Carboxamide
• Molecular Formula: C₄₅H₅₈N₁₀O₉S₂
• Molecular Weight: 947.13
• CAS Registry Number: 147159-51-1
• SMILES: [C@H]2(NC(=O)C(NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](N)CC1=CC=CC=C1)CSSC[C@H](NC2=O)C(=O)N[C@H](C(=O)N)[C@H](O)C)CC3=CC=C(O)C=C3)CC4=C[NH]C5=C4C=CC=C5)CCCCN
• InChI: 1S/C45H58N10O9S2/c1-25(56)38(39(48)58)55-45(64)37-24-66-65-23-36(53-40(59)31(47)19-26-9-3-2-4-10-26)44(63)51-34(20-27-14-16-29(57)17-15-27)42(61)52-35(21-28-22-49-32-12-6-5-11-30(28)32)43(62)50-33(41(60)54-37)13-7-8-18-46/h2-6,9-12,14-17,22,25,31,33-38,49,56-57H,7-8,13,18-21,23-24,46-47H2,1H3,(H2,48,58)(H,50,62)(H,51,63)(H,52,61)(H,53,59)(H,54,60)(H,55,64)/t25-,31-,33+,34+,35?,36+,37+,38+/m1/s1
• InChIKey: SNAJPQVDGYDQSW-QKVIHVPISA-N

Properties

• Density: 1.426g/cm³ (Cal.)
• Boiling point: 1409.429°C at 760 mmHg (Cal.)
• Flash point: 806.193°C (Cal.)