Cargutocin
[CAS# 33605-67-3]

Identification

• Name: Cargutocin
• Synonyms: (2S,5S,8S,11S)-11-(2-Amino-2-Oxo-Ethyl)-N-[2-[[(1S)-1-[(2-Amino-2-Oxo-Ethyl)Carbamoyl]-3-Methyl-Butyl]Amino]-2-Oxo-Ethyl]-8-(3-Amino-3-Oxo-Propyl)-2-[(4-Hydroxyphenyl)Methyl]-3,6,9,12,20-Pentaoxo-5-Sec-Butyl-1,4,7,10,13-Pentazacycloicosane-14-Carboxamide; (2S,5S,8S,11S)-11-(2-Amino-2-Oxoethyl)-N-[2-[[(1S)-1-[[(2-Amino-2-Oxoethyl)Amino]-Oxomethyl]-3-Methylbutyl]Amino]-2-Oxoethyl]-8-(3-Amino-3-Oxopropyl)-2-[(4-Hydroxyphenyl)Methyl]-3,6,9,12,20-Pentaoxo-5-Sec-Butyl-1,4,7,10,13-Pentazacycloicosane-14-Carboxamide; (2S,5S,8S,11S)-11-(2-Amino-2-Keto-Ethyl)-N-[2-[[(1S)-1-[(2-Amino-2-Keto-Ethyl)Carbamoyl]-3-Methyl-Butyl]Amino]-2-Keto-Ethyl]-8-(3-Amino-3-Keto-Propyl)-2-(4-Hydroxybenzyl)-3,6,9,12,20-Pentaketo-5-Sec-Butyl-1,4,7,10,13-Pentazacycloicosane-14-Carboxamide
• Molecular Formula: C₄₂H₆₅N₁₁O₁₂
• Molecular Weight: 916.04
• CAS Registry Number: 33605-67-3
• SMILES: [C@H]1(NC(=O)[C@@H](NC(=O)CCCCCC(NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CCC(=O)N)CC(=O)N)C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N)CC(C)C)CC2=CC=C(O)C=C2)[C@H](CC)C
• InChI: 1S/C42H65N11O12/c1-5-23(4)36-42(65)51-27(15-16-31(43)55)39(62)52-30(19-32(44)56)40(63)50-26(37(60)47-21-35(59)49-28(17-22(2)3)38(61)46-20-33(45)57)9-7-6-8-10-34(58)48-29(41(64)53-36)18-24-11-13-25(54)14-12-24/h11-14,22-23,26-30,36,54H,5-10,15-21H2,1-4H3,(H2,43,55)(H2,44,56)(H2,45,57)(H,46,61)(H,47,60)(H,48,58)(H,49,59)(H,50,63)(H,51,65)(H,52,62)(H,53,64)/t23-,26?,27-,28-,29-,30-,36-/m0/s1
• InChIKey: YHKWDHMRGAMOKU-YERQXQAOSA-N

Properties

• Density: 1.208g/cm³ (Cal.)
• Boiling point: 1490.234°C at 760 mmHg (Cal.)
• Flash point: 855.062°C (Cal.)