Calicheamicin T
[CAS# 142518-72-7]

Identification

• Name: Calicheamicin T
• Synonyms: Methyl N-[(2S,5Z,9S,13E)-2-[(2R,3R,4S,5S,6R)-3-[(2S,4S,5S)-5-Ethylamino-4-Methoxy-Tetrahydropyran-2-Yl]Oxy-4-Hydroxy-5-(Hydroxyamino)-6-Methyl-Tetrahydropyran-2-Yl]Oxy-9-Hydroxy-13-(2-Methylsulfanyldisulfanylethylidene)-11-Oxo-12-Bicyclo[7.3.1]Trideca-1(12),5-Dien-3,7-Diynyl]Carbamate; N-[(2S,5Z,9S,13E)-2-[[(2R,3R,4S,5S,6R)-3-[[(2S,4S,5S)-5-Ethylamino-4-Methoxy-2-Tetrahydropyranyl]Oxy]-4-Hydroxy-5-(Hydroxyamino)-6-Methyl-2-Tetrahydropyranyl]Oxy]-9-Hydroxy-13-[2-(Methylthio)Disulfanylethylidene]-11-Oxo-12-Bicyclo[7.3.1]Trideca-1(12),5-Dien-3,7-Diynyl]Carbamic Acid Methyl Ester; N-[(2S,5Z,9S,13E)-2-[(2R,3R,4S,5S,6R)-3-[(2S,4S,5S)-5-Ethylamino-4-Methoxy-Tetrahydropyran-2-Yl]Oxy-4-Hydroxy-5-(Hydroxyamino)-6-Methyl-Tetrahydropyran-2-Yl]Oxy-9-Hydroxy-11-Keto-13-[2-(Methylthio)Disulfanylethylidene]-12-Bicyclo[7.3.1]Trideca-1(12),5-Dien-3,7-Diynyl]Carbamic Acid Methyl Ester
• Molecular Formula: C₃₂H₄₃N₃O₁₁S₃
• Molecular Weight: 741.89
• CAS Registry Number: 142518-72-7
• SMILES: [C@@H]3(O[C@@H]2C1=C(NC(OC)=O)C(=O)C[C@@](O)(\C1=C\CSSSC)C#C\C=C/C#C2)O[C@@H]([C@@H](NO)[C@H](O)[C@H]3O[C@@H]4OC[C@H](NCC)[C@@H](OC)C4)C
• InChI: 1S/C32H43N3O11S3/c1-6-33-20-17-43-24(15-23(20)41-3)46-29-28(37)26(35-40)18(2)44-30(29)45-22-11-9-7-8-10-13-32(39)16-21(36)27(34-31(38)42-4)25(22)19(32)12-14-48-49-47-5/h7-8,12,18,20,22-24,26,28-30,33,35,37,39-40H,6,14-17H2,1-5H3,(H,34,38)/b8-7-,19-12+/t18-,20+,22+,23+,24+,26-,28+,29-,30+,32-/m1/s1
• InChIKey: VEFPOVNUQXCEDD-DKGFZUBBSA-N