3-(4-methoxyphenyl)-5,7-bis[2-[[(2S,3R,4R,5R,6S)-6-methyl-3,4,5-trisulfooxy-oxan-2-yl]methyl]prop-2-enoxy]-4-oxidanylidene-chromene-2-carboxylic acid

Systemtic Name: 3-(4-methoxyphenyl)-5,7-bis[2-[[(2S,3R,4R,5R,6S)-6-methyl-3,4,5-trisulfooxy-oxan-2-yl]methyl]prop-2-enoxy]-4-oxidanylidene-chromene-2-carboxylic acid Openeye Name: 3-(4-methoxyphenyl)-5,7-bis[2-[[(2S,3R,4R,5R,6S)-6-methyl-3,4,5-trisulfooxy-tetrahydropyran-2-yl]methyl]allyloxy]-4-oxo-chromene-2-carboxylic acid CAS Name: 3-(4-methoxyphenyl)-5,7-bis[2-[[(2S,3R,4R,5R,6S)-6-methyl-3,4,5-trisulfooxy-2-oxanyl]methyl]prop-2-enoxy]-4-oxo-1-benzopyran-2-carboxylic acid IUPAC Name: 3-(4-methoxyphenyl)-5,7-bis[2-[[(2S,3R,4R,5R,6S)-6-methyl-3,4,5-trisulfooxyoxan-2-yl]methyl]prop-2-enoxy]-4-oxochromene-2-carboxylic acid Traditional Name: 4-keto-3-(4-methoxyphenyl)-5,7-bis[2-[[(2S,3R,4R,5R,6S)-6-methyl-3,4,5-trisulfoxy-tetrahydropyran-2-yl]methyl]allyloxy]chromene-2-carboxylic acid Formula: C37H44O33S6 MolecularWeight: 1209.11546

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Descriptors Computed from Structure

Canonical SMILES:

CC1C(C(C(C(O1)CC(=C)COC2=CC(=C3C(=C2)OC(=C(C3=O)C4=CC=C(C=C4)OC)C(=O)O)OCC(=C)CC5C(C(C(C(O5)C)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O

Isomeric SMILES

C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)CC(=C)COC2=CC(=C3C(=C2)OC(=C(C3=O)C4=CC=C(C=C4)OC)C(=O)O)OCC(=C)C[C@H]5[C@H]([C@@H]([C@@H]([C@@H](O5)C)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O

InChI

InChI=1S/C37H44O33S6/c1-16(10-25-32(67-73(47,48)49)35(69-75(53,54)55)30(18(3)62-25)65-71(41,42)43)14-60-22-12-23(28-24(13-22)64-34(37(39)40)27(29(28)38)20-6-8-21(59-5)9-7-20)61-15-17(2)11-26-33(68-74(50,51)52)36(70-76(56,57)58)31(19(4)63-26)66-72(44,45)46/h6-9,12-13,18-19,25-26,30-33,35-36H,1-2,10-11,14-15H2,3-5H3,(H,39,40)(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)/t18-,19-,25-,26-,30+,31+,32+,33+,35+,36+/m0/s1