Antibiotic 333-25
[CAS# 59217-95-7]

Identification

• Name: Antibiotic 333-25
• Synonyms: N-[3-Amino-1-[[6,9,18-Tris(2-Aminoethyl)-3,12-Diisobutyl-2,5,8,11,14,17,20-Heptaoxo-15-(Phenylmethyl)-1,4,7,10,13,16,19-Heptazacyclotricos-21-Yl]Carbamoyl]Propyl]-3-Hydroxy-6-Methyl-Octanamide; N-[3-Amino-1-[Oxo-[[6,9,18-Tris(2-Aminoethyl)-3,12-Diisobutyl-2,5,8,11,14,17,20-Heptaoxo-15-(Phenylmethyl)-1,4,7,10,13,16,19-Heptazacyclotricos-21-Yl]Amino]Methyl]Propyl]-3-Hydroxy-6-Methyloctanamide; N-[3-Amino-1-[[6,9,18-Tris(2-Aminoethyl)-15-(Benzyl)-3,12-Diisobutyl-2,5,8,11,14,17,20-Heptaketo-1,4,7,10,13,16,19-Heptazacyclotricos-21-Yl]Carbamoyl]Propyl]-3-Hydroxy-6-Methyl-Caprylamide
• Molecular Formula: C₅₀H₈₇N₁₃O₁₀
• Molecular Weight: 1030.32
• CAS Registry Number: 59217-95-7
• SMILES: C2=C(CC1NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CC(O)CCC(CC)C)CCN)CCNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CC(C)C)CCN)CCN)CC(C)C)CCN)C=CC=C2
• InChI: 1S/C50H87N13O10/c1-7-31(6)13-14-33(64)28-42(65)56-34(15-20-51)44(67)60-38-19-24-55-43(66)39(25-29(2)3)61-46(69)36(17-22-53)57-45(68)35(16-21-52)59-49(72)40(26-30(4)5)62-50(73)41(27-32-11-9-8-10-12-32)63-47(70)37(18-23-54)58-48(38)71/h8-12,29-31,33-41,64H,7,13-28,51-54H2,1-6H3,(H,55,66)(H,56,65)(H,57,68)(H,58,71)(H,59,72)(H,60,67)(H,61,69)(H,62,73)(H,63,70)
• InChIKey: LXJHAXOSIOZDMJ-UHFFFAOYSA-N

Properties

• Density: 1.231g/cm³ (Cal.)
• Boiling point: 1383.371°C at 760 mmHg (Cal.)
• Flash point: 790.434°C (Cal.)