Geninthiocin
[CAS# 158792-27-9]

Identification

• Name: Geninthiocin
• Synonyms: Sulfomycin I, 55-De(1-(Aminocarbonyl)Ethenyl)-22,24-Deepithio-28-Deethylidene-14-De(2-Hydroxypropylidene)-21-Demethoxy-17-Demethyl-14-Ethylidene-22,24,25,45-Tetrahydro-24-Hydroxy-24,24-Dimethyl-21,28-Bis(Methylene)-22-Oxo-; Nsc676674
• Molecular Formula: C₅₀H₄₉N₁₅O₁₅S
• Molecular Weight: 1132.09
• CAS Registry Number: 158792-27-9
• SMILES: C1=CC(=NC5=C1C2=NC(=CS2)C(NC(C(NC(/C3=NC(=CO3)C(NC(C(NC(C(NC(C4=NC(=C(O4)C)C(NC(C(NC(C6=NC5=CO6)=C)=O)=C)=O)=C)=O)C(O)(C)C)=O)=C)=O)=C/C)=O)C(O)C)=O)C(NC(C(NC(C(N)=O)=C)=O)=C)=O
• InChI: 1S/C50H49N15O15S/c1-12-27-48-61-30(16-79-48)41(72)54-21(5)39(70)65-35(50(10,11)77)45(76)57-23(7)47-64-33(25(9)80-47)44(75)55-20(4)38(69)56-22(6)46-60-29(15-78-46)34-26(49-62-31(17-81-49)42(73)63-32(24(8)66)43(74)59-27)13-14-28(58-34)40(71)53-19(3)37(68)52-18(2)36(51)67/h12-17,24,32,35,66,77H,2-7H2,1,8-11H3,(H2,51,67)(H,52,68)(H,53,71)(H,54,72)(H,55,75)(H,56,69)(H,57,76)(H,59,74)(H,63,73)(H,65,70)/b27-12+
• InChIKey: JNUIXQXFKIJDIV-KKMKTNMSSA-N

Properties

• Density: 1.543g/cm³ (Cal.)