(2S,3S,4S,5R,6S)-6-[2-[5-(4-Chlorobenzoyl)-1,4-Dimethylpyrrol-2-Yl]Acetyl]Oxy-3,4,5-Trihydroxyoxane-2-Carboxylic Acid
[CAS# 75871-31-7]

Identification

• Name: (2S,3S,4S,5R,6S)-6-[2-[5-(4-Chlorobenzoyl)-1,4-Dimethylpyrrol-2-Yl]Acetyl]Oxy-3,4,5-Trihydroxyoxane-2-Carboxylic Acid
• Synonyms: (2S,3S,4S,5R,6S)-6-[2-[5-(4-Chlorobenzoyl)-1,4-Dimethyl-Pyrrol-2-Yl]Acetyl]Oxy-3,4,5-Trihydroxy-Tetrahydropyran-2-Carboxylic Acid; (2S,3S,4S,5R,6S)-6-[2-[5-[(4-Chlorophenyl)-Oxomethyl]-1,4-Dimethyl-2-Pyrrolyl]-1-Oxoethoxy]-3,4,5-Trihydroxy-2-Tetrahydropyrancarboxylic Acid; (2S,3S,4S,5R,6S)-6-[2-[5-(4-Chlorophenyl)Carbonyl-1,4-Dimethyl-Pyrrol-2-Yl]Ethanoyloxy]-3,4,5-Trihydroxy-Oxane-2-Carboxylic Acid
• Molecular Formula: C₂₁H₂₂ClNO₉
• Molecular Weight: 467.86
• CAS Registry Number: 75871-31-7
• SMILES: [C@H]3([C@H]([C@@H]([C@H]([C@H](OC(CC1=CC(=C([N]1C)C(C2=CC=C(C=C2)Cl)=O)C)=O)O3)O)O)O)C(O)=O
• InChI: 1S/C21H22ClNO9/c1-9-7-12(23(2)14(9)15(25)10-3-5-11(22)6-4-10)8-13(24)31-21-18(28)16(26)17(27)19(32-21)20(29)30/h3-7,16-19,21,26-28H,8H2,1-2H3,(H,29,30)/t16-,17-,18+,19-,21+/m0/s1
• InChIKey: FNGKIZYZSHHXJZ-ZFORQUDYSA-N

Properties

• Density: 1.575g/cm³ (Cal.)
• Boiling point: 692.676°C at 760 mmHg (Cal.)
• Flash point: 372.717°C (Cal.)