Sodium 2-[(2R,3S,4S,5R,6R)-2,4-Dihydroxy-6-[(1R)-1-[(2S,5R,7S,8R,9S)-7-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-1,10-Dioxaspiro[4.5]Decan-9-Yl]Ethyl]-5-Methoxy-3-Methyl-Tetrahydropyran-2-Yl]Acetate
[CAS# 119068-77-8]

Identification

• Name: Sodium 2-[(2R,3S,4S,5R,6R)-2,4-Dihydroxy-6-[(1R)-1-[(2S,5R,7S,8R,9S)-7-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-1,10-Dioxaspiro[4.5]Decan-9-Yl]Ethyl]-5-Methoxy-3-Methyl-Tetrahydropyran-2-Yl]Acetate
• Synonyms: semduramicin sodium
• Molecular Formula: C₄₅H₇₅NaO₁₆
• Molecular Weight: 895.06
• CAS Registry Number: 119068-77-8
• SMILES: [Na+].CO[C@H]1CC[C@@H](O[C@@H]1C)O[C@H]2C[C@@H](O[C@H]2[C@]3(C)CC[C@@H](O3)[C@]4(C)CC[C@@]5(O4)C[C@H](O)[C@@H](C)[C@H](O5)[C@@H](C)[C@H]6O[C@](O)(CC([O-])=O)[C@@H](C)[C@H](O)[C@H]6OC)[C@H]7O[C@](C)(O)[C@H](C)C[C@@H]7C
• InChI: 1S/C45H76O16.Na/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);/q;+1/p-1/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: JXRFTGPGWGUBQB-ZCSNSTQLSA-M

Properties

• Refractive index: (Cal.)