2-[3-[3-[3-[3-[3-[3-[3-(carboxymethyl)phenyl]-5-[(2S,3R,4R,5R,6S)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-phenyl]propylsulfanyl]propylsulfanyl]propyl]-5-[(2R,3S,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-phenyl]phenyl]ethanoic acid

Systemtic Name: 2-[3-[3-[3-[3-[3-[3-[3-(carboxymethyl)phenyl]-5-[(2S,3R,4R,5R,6S)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-phenyl]propylsulfanyl]propylsulfanyl]propyl]-5-[(2R,3S,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-phenyl]phenyl]ethanoic acid Openeye Name: 2-[3-[3-[3-[3-[3-[3-[3-(carboxymethyl)phenyl]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]propylsulfanyl]propylsulfanyl]propyl]-5-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]phenyl]acetic acid CAS Name: 2-[3-[3-[3-[3-[3-[3-[3-(carboxymethyl)phenyl]-5-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]phenyl]propylthio]propylthio]propyl]-5-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]phenyl]phenyl]acetic acid IUPAC Name: 2-[3-[3-[3-[3-[3-[3-[3-(carboxymethyl)phenyl]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propylsulfanyl]propylsulfanyl]propyl]-5-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenyl]acetic acid Traditional Name: 2-[3-[3-[3-[3-[3-[3-[3-(carboxymethyl)phenyl]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-phenyl]propylthio]propylthio]propyl]-5-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-phenyl]phenyl]acetic acid Formula: C49H60O16S2 MolecularWeight: 969.1211

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC(=C1)CC(=O)O)C2=CC(=CC(=C2)OC3C(C(C(C(O3)CO)O)O)O)CCCSCCCSCCCC4=CC(=CC(=C4)C5=CC(=CC=C5)CC(=O)O)OC6C(C(C(C(O6)CO)O)O)O

Isomeric SMILES

C1=CC(=CC(=C1)CC(=O)O)C2=CC(=CC(=C2)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CCCSCCCSCCCC4=CC(=CC(=C4)C5=CC(=CC=C5)CC(=O)O)O[C@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)CO)O)O)O

InChI

InChI=1S/C49H60O16S2/c50-26-38-42(56)44(58)46(60)48(64-38)62-36-20-28(18-34(24-36)32-10-1-6-30(16-32)22-40(52)53)8-3-12-66-14-5-15-67-13-4-9-29-19-35(33-11-2-7-31(17-33)23-41(54)55)25-37(21-29)63-49-47(61)45(59)43(57)39(27-51)65-49/h1-2,6-7,10-11,16-21,24-25,38-39,42-51,56-61H,3-5,8-9,12-15,22-23,26-27H2,(H,52,53)(H,54,55)/t38-,39+,42-,43+,44+,45-,46+,47-,48+,49-