Nacartocin
[CAS# 77727-10-7]

Identification

• Name: Nacartocin
• Synonyms: 1-[7-(2-Amino-2-Oxo-Ethyl)-10-(3-Amino-3-Oxo-Propyl)-16-[(4-Ethylphenyl)Methyl]-6,9,12,15,18-Pentaoxo-13-Sec-Butyl-1-Thia-5,8,11,14,17-Pentazacycloicosane-4-Carbonyl]-N-[1-[(2-Amino-2-Oxo-Ethyl)Carbamoyl]-3-Methyl-Butyl]Pyrrolidine-2-Carboxamide; N-[1-[[(2-Amino-2-Oxoethyl)Amino]-Oxomethyl]-3-Methylbutyl]-1-[[7-(2-Amino-2-Oxoethyl)-10-(3-Amino-3-Oxopropyl)-16-[(4-Ethylphenyl)Methyl]-6,9,12,15,18-Pentaoxo-13-Sec-Butyl-1-Thia-5,8,11,14,17-Pentazacycloicos-4-Yl]-Oxomethyl]-2-Pyrrolidinecarboxamide; 1-[7-(2-Amino-2-Keto-Ethyl)-10-(3-Amino-3-Keto-Propyl)-16-(4-Ethylbenzyl)-6,9,12,15,18-Pentaketo-13-Sec-Butyl-1-Thia-5,8,11,14,17-Pentazacycloicosane-4-Carbonyl]-N-[1-[(2-Amino-2-Keto-Ethyl)Carbamoyl]-3-Methyl-Butyl]Pyrrolidine-2-Carboxamide
• Molecular Formula: C₄₆H₇₁N₁₁O₁₁S
• Molecular Weight: 986.19
• CAS Registry Number: 77727-10-7
• SMILES: C3=C(CC1NC(=O)CCSCCC(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)C(CC)C)CCC(=O)N)CC(=O)N)C(=O)N2C(C(=O)NC(C(=O)NCC(=O)N)CC(C)C)CCC2)C=CC(=C3)CC
• InChI: 1S/C46H71N11O11S/c1-6-26(5)39-45(67)52-29(14-15-35(47)58)41(63)54-33(23-36(48)59)42(64)53-30(16-19-69-20-17-38(61)51-32(43(65)56-39)22-28-12-10-27(7-2)11-13-28)46(68)57-18-8-9-34(57)44(66)55-31(21-25(3)4)40(62)50-24-37(49)60/h10-13,25-26,29-34,39H,6-9,14-24H2,1-5H3,(H2,47,58)(H2,48,59)(H2,49,60)(H,50,62)(H,51,61)(H,52,67)(H,53,64)(H,54,63)(H,55,66)(H,56,65)
• InChIKey: JPYLEKXLHLKVBI-UHFFFAOYSA-N

Properties

• Density: 1.203g/cm³ (Cal.)
• Boiling point: 1462.128°C at 760 mmHg (Cal.)
• Flash point: 838.065°C (Cal.)