Semduramycin
[CAS# 113378-31-7]

Identification

• Name: Semduramycin
• Synonyms: 2-[(2R,3S,4S,5R,6S)-2,4-Dihydroxy-6-[(1R)-1-[(2S,5R,7S,8R,9S)-9-Hydroxy-2-[(2R,5S)-5-[(2R,3S,5R)-5-[(2S,3S,5R,6S)-6-Hydroxy-3,5,6-Trimethyl-Tetrahydropyran-2-Yl]-3-[(2S,5S,6R)-5-Methoxy-6-Methyl-Tetrahydropyran-2-Yl]Oxy-Tetrahydrofuran-2-Yl]-5-Methyl-Tetrahydrofuran-2-Yl]-2,8-Dimethyl-1,6-Dioxaspiro[4.5]Decan-7-Yl]Ethyl]-5-Methoxy-3-Methyl-Tetrahydropyran-2-Yl]Acetic Acid; 2-[(2R,3S,4S,5R,6S)-2,4-Dihydroxy-6-[(1R)-1-[(2S,5R,7S,8R,9S)-9-Hydroxy-2-[(2R,5S)-5-[(2R,3S,5R)-5-[(2S,3S,5R,6S)-6-Hydroxy-3,5,6-Trimethyl-2-Tetrahydropyranyl]-3-[[(2S,5S,6R)-5-Methoxy-6-Methyl-2-Tetrahydropyranyl]Oxy]-2-Tetrahydrofuranyl]-5-Methyl-2-Tetrahydrofuranyl]-2,8-Dimethyl-1,6-Dioxaspiro[4.5]Decan-7-Yl]Ethyl]-5-Methoxy-3-Methyl-2-Tetrahydropyranyl]Acetic Acid; 2-[(2R,3S,4S,5R,6S)-2,4-Dihydroxy-6-[(1R)-1-[(2S,5R,7S,8R,9S)-9-Hydroxy-2-[(2R,5S)-5-[(2R,3S,5R)-5-[(2S,3S,5R,6S)-6-Hydroxy-3,5,6-Trimethyl-Oxan-2-Yl]-3-[(2S,5S,6R)-5-Methoxy-6-Methyl-Oxan-2-Yl]Oxy-Oxolan-2-Yl]-5-Methyl-Oxolan-2-Yl]-2,8-Dimethyl-1,6-Dioxaspiro[4.5]Decan-7-Yl]Ethyl]-5-Methoxy-3-Methyl-Oxan-2-Yl]Ethanoic Acid
• Molecular Formula: C₄₅H₇₆O₁₆
• Molecular Weight: 873.09
• CAS Registry Number: 113378-31-7
• SMILES: [C@H]2(O[C@@H]([C@H]1O[C@](O)([C@@H](C[C@@H]1C)C)C)C[C@@H]2O[C@@H]3O[C@@H]([C@@H](OC)CC3)C)[C@]7(O[C@@H]([C@]6(O[C@]5(O[C@H]([C@H]([C@@H]4O[C@@](O)([C@H]([C@H](O)[C@H]4OC)C)CC(=O)O)C)[C@@H]([C@@H](O)C5)C)CC6)C)CC7)C
• InChI: 1S/C45H76O16/c1-22-18-23(2)43(9,50)58-36(22)30-19-31(55-34-13-12-29(52-10)27(6)54-34)40(56-30)42(8)15-14-32(57-42)41(7)16-17-44(61-41)20-28(46)24(3)37(59-44)25(4)38-39(53-11)35(49)26(5)45(51,60-38)21-33(47)48/h22-32,34-40,46,49-51H,12-21H2,1-11H3,(H,47,48)/t22-,23+,24+,25+,26-,27+,28-,29-,30+,31-,32+,34-,35-,36-,37-,38-,39+,40+,41-,42-,43-,44+,45+/m0/s1
• InChIKey: WINSLRIENGBHSH-ASZYJFLUSA-N

Properties

• Density: 1.3±0.1g/cm³ (Cal.)
• Boiling point: 921.3±65.0°C at 760 mmHg (Cal.)
• Flash point: 262.8±27.8°C (Cal.)