(4R,7S,10S,16S,19R)-19-Amino-7-(2-Amino-2-Oxoethyl)-10-(3-Amino-3-Oxopropyl)-16-[(4-Hydroxyphenyl)Methyl]-6,9,12,15,18-Pentaoxo-13-(Phenylmethyl)-1,2-Dithia-5,8,11,14,17-Pentazacycloicosane-4-Carboxylic Acid
[CAS# 35748-51-7]

Identification

• Name: (4R,7S,10S,16S,19R)-19-Amino-7-(2-Amino-2-Oxoethyl)-10-(3-Amino-3-Oxopropyl)-16-[(4-Hydroxyphenyl)Methyl]-6,9,12,15,18-Pentaoxo-13-(Phenylmethyl)-1,2-Dithia-5,8,11,14,17-Pentazacycloicosane-4-Carboxylic Acid
• Synonyms: (4R,7S,10S,16S,19R)-19-Amino-7-(2-Amino-2-Oxo-Ethyl)-10-(3-Amino-3-Oxo-Propyl)-16-[(4-Hydroxyphenyl)Methyl]-6,9,12,15,18-Pentaoxo-13-(Phenylmethyl)-1,2-Dithia-5,8,11,14,17-Pentazacycloicosane-4-Carboxylic Acid; (4R,7S,10S,16S,19R)-19-Amino-7-(2-Amino-2-Keto-Ethyl)-10-(3-Amino-3-Keto-Propyl)-13-(Benzyl)-16-(4-Hydroxybenzyl)-6,9,12,15,18-Pentaketo-1,2-Dithia-5,8,11,14,17-Pentazacycloicosane-4-Carboxylic Acid; L-Cysteinyl-Tyrosyl-Phenylalanyl-Glutaminyl-Asparaginyl-Cysteine-Cyclic (1-6)-Disulfide
• Molecular Formula: C₃₃H₄₂N₈O₁₀S₂
• Molecular Weight: 774.86
• CAS Registry Number: 35748-51-7
• SMILES: [C@H]1(NC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(NC1=O)CC2=CC=CC=C2)CCC(=O)N)CC(=O)N)C(=O)O)CC3=CC=C(O)C=C3
• InChI: 1S/C33H42N8O10S2/c34-20-15-52-53-16-25(33(50)51)41-32(49)24(14-27(36)44)40-29(46)21(10-11-26(35)43)37-30(47)23(12-17-4-2-1-3-5-17)39-31(48)22(38-28(20)45)13-18-6-8-19(42)9-7-18/h1-9,20-25,42H,10-16,34H2,(H2,35,43)(H2,36,44)(H,37,47)(H,38,45)(H,39,48)(H,40,46)(H,41,49)(H,50,51)/t20-,21-,22-,23?,24-,25-/m0/s1
• InChIKey: ICSANXSPLDFBSA-ZUYRUSJRSA-N

Properties

• Density: 1.326g/cm³ (Cal.)
• Boiling point: 1372.99°C at 760 mmHg (Cal.)
• Flash point: 784.156°C (Cal.)