58-(1-Carboxyethenyl)-28-Deethylidene-14-De(2-Hydroxypropylidene)-21-Demethoxy-17,31-Didemethyl-28-Methyl-14-((Methylthio)Methyl)-30-Thia-Sulfomycin I
[CAS# 124883-37-0]

Identification

• Name: 58-(1-Carboxyethenyl)-28-Deethylidene-14-De(2-Hydroxypropylidene)-21-Demethoxy-17,31-Didemethyl-28-Methyl-14-((Methylthio)Methyl)-30-Thia-Sulfomycin I
• Synonyms: Thioxamycin
• Molecular Formula: C₅₂H₄₈N₁₆O₁₅S₄
• Molecular Weight: 1265.29
• CAS Registry Number: 124883-37-0
• SMILES: N1=C6SC=C1C(=O)NC(C(=O)NC(C2=NC(=CO2)C(=O)NCC3=NC(=CS3)C(=O)NC(C4=NC(=CS4)C(=O)NC(C(=O)NC(C5=NC(=CO5)C7=NC(=CC=C67)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)=C)=C)=C)=C)=C)=C)C)CSC)C(O)C
• InChI: 1S/C52H48N16O15S4/c1-19(38(70)55-20(2)41(73)60-25(7)52(80)81)54-39(71)21(3)56-43(75)28-11-10-27-37(62-28)29-13-82-48(64-29)23(5)58-40(72)22(4)57-45(77)32-17-86-50(66-32)24(6)59-44(76)31-16-85-35(61-31)12-53-42(74)30-14-83-49(65-30)34(15-84-9)63-47(79)36(26(8)69)68-46(78)33-18-87-51(27)67-33/h10-11,13-14,16-18,24,26,34,36,69H,1-5,7,12,15H2,6,8-9H3,(H,53,74)(H,54,71)(H,55,70)(H,56,75)(H,57,77)(H,58,72)(H,59,76)(H,60,73)(H,63,79)(H,68,78)(H,80,81)
• InChIKey: GATPMIKWKVOBMF-UHFFFAOYSA-N

Properties

• Density: 1.6g/cm³ (Cal.)