Nomilinic acid 17-O-beta-D-glucopyranoside
[CAS# 141304-78-1]

Identification

• Name: Nomilinic acid 17-O-beta-D-glucopyranoside
• Synonyms: (2S,2'S,4Ar,5R,6R,8Ar)-5-[(1R)-1-Acetoxy-3-Hydroxy-3-Oxo-Propyl]-2-[(S)-3-Furyl-[(2R,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Tetrahydropyran-2-Yl]Oxy-Methyl]-6-(1-Hydroxy-1-Methyl-Ethyl)-2,5,8A-Trimethyl-8-Oxo-Spiro[Decalin-1,3'-Oxirane]-2'-Carboxylic Acid; (2S,2'S,4Ar,5R,6R,8Ar)-5-[(1R)-1-Acetoxy-3-Hydroxy-3-Oxopropyl]-2-[(S)-3-Furyl-[[(2R,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)-2-Tetrahydropyranyl]Oxy]Methyl]-6-(1-Hydroxy-1-Methylethyl)-2,5,8A-Trimethyl-8-Oxo-2'-Spiro[Decalin-1,3'-Oxirane]Carboxylic Acid; (2S,2'S,4Ar,5R,6R,8Ar)-5-[(1R)-1-Acetoxy-3-Hydroxy-3-Keto-Propyl]-2-[(S)-3-Furyl-[(2R,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-Methylol-Tetrahydropyran-2-Yl]Oxy-Methyl]-6-(1-Hydroxy-1-Methyl-Ethyl)-8-Keto-2,5,8A-Trimethyl-Spiro[Decalin-1,3'-Oxirane]-2'-Carboxylic Acid
• Molecular Formula: C₃₄H₄₈O₁₆
• Molecular Weight: 712.74
• CAS Registry Number: 141304-78-1
• SMILES: [C@@H]14[C@]([C@@H](CC(=O)[C@@]1(C)C5([C@]([C@@H](O[C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2O)O)O)CO)C3=COC=C3)(CC4)C)O[C@@H]5C(O)=O)C(C)(C)O)([C@@H](CC(=O)O)OC(C)=O)C
• InChI: 1S/C34H48O16/c1-15(36)47-21(12-22(38)39)32(5)18-7-9-31(4,34(27(50-34)28(43)44)33(18,6)20(37)11-19(32)30(2,3)45)26(16-8-10-46-14-16)49-29-25(42)24(41)23(40)17(13-35)48-29/h8,10,14,17-19,21,23-27,29,35,40-42,45H,7,9,11-13H2,1-6H3,(H,38,39)(H,43,44)/t17-,18-,19+,21-,23-,24+,25-,26+,27-,29+,31+,32-,33+,34?/m1/s1
• InChIKey: MUZNNCNJBAPYJF-UNWTYGGYSA-N

Properties

• Density: 1.471g/cm³ (Cal.)
• Boiling point: 884.24°C at 760 mmHg (Cal.)
• Flash point: 488.571°C (Cal.)