Setamycin
[CAS# 80112-34-1]

Identification

• Name: Setamycin
• Synonyms: [(2R,4R,5S,6R)-2-Hydroxy-2-[(1S,2R,3S)-2-Hydroxy-3-[(3S,4Z,6Z,9S,10S,11R,12Z,14E)-10-Hydroxy-3,15-Dimethoxy-7,9,11,13-Tetramethyl-16-Oxo-1-Oxacyclohexadeca-4,6,12,14-Tetraen-2-Yl]-1-Methyl-Butyl]-6-Isopropyl-5-Methyl-Tetrahydropyran-4-Yl] (E)-4-[(2-Hydroxy-5-Oxo-1-Cyclopentenyl)Amino]-4-Oxo-But-2-Enoate; (E)-4-[(2-Hydroxy-5-Oxo-1-Cyclopentenyl)Amino]-4-Oxobut-2-Enoic Acid [(2R,4R,5S,6R)-2-Hydroxy-2-[(1S,2R,3S)-2-Hydroxy-3-[(3S,4Z,6Z,9S,10S,11R,12Z,14E)-10-Hydroxy-3,15-Dimethoxy-7,9,11,13-Tetramethyl-16-Oxo-1-Oxacyclohexadeca-4,6,12,14-Tetraen-2-Yl]-1-Methylbutyl]-6-Isopropyl-5-Methyl-4-Tetrahydropyranyl] Ester; (E)-4-[(2-Hydroxy-5-Keto-1-Cyclopentenyl)Amino]-4-Keto-But-2-Enoic Acid [(2R,4R,5S,6R)-2-Hydroxy-2-[(1S,2R,3S)-2-Hydroxy-3-[(3S,4Z,6Z,9S,10S,11R,12Z,14E)-10-Hydroxy-16-Keto-3,15-Dimethoxy-7,9,11,13-Tetramethyl-1-Oxacyclohexadeca-4,6,12,14-Tetraen-2-Yl]-1-Methyl-Butyl]-6-Isopropyl-5-Methyl-Tetrahydropyran-4-Yl] Ester
• Molecular Formula: C₄₄H₆₅NO₁₃
• Molecular Weight: 816.00
• CAS Registry Number: 80112-34-1
• SMILES: [C@]2(O[C@@H]([C@H]([C@H](OC(=O)\C=C\C(=O)NC1=C(O)CCC1=O)C2)C)C(C)C)(O)[C@H]([C@H](O)[C@@H](C3OC(=O)C(=C\C(=C/[C@H]([C@@H](O)[C@H](CC(=C\C=C/[C@@H]3OC)/C)C)C)C)/OC)C)C
• InChI: 1S/C44H65NO13/c1-23(2)41-28(7)35(56-37(49)18-17-36(48)45-38-31(46)15-16-32(38)47)22-44(53,58-41)30(9)40(51)29(8)42-33(54-10)14-12-13-24(3)19-26(5)39(50)27(6)20-25(4)21-34(55-11)43(52)57-42/h12-14,17-18,20-21,23,26-30,33,35,39-42,46,50-51,53H,15-16,19,22H2,1-11H3,(H,45,48)/b14-12-,18-17+,24-13-,25-20-,34-21+/t26-,27+,28-,29-,30-,33-,35+,39-,40+,41+,42?,44+/m0/s1
• InChIKey: KFUFLYSBMNNJTF-MZYUNMTESA-N

Properties

• Density: 1.223g/cm³ (Cal.)
• Boiling point: 939.428°C at 760 mmHg (Cal.)
• Flash point: 521.947°C (Cal.)