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

Systemtic Name: 2-[3-[3-[6-[3-[3-(carboxymethyl)phenyl]-5-[(2S,3R,4R,5R,6S)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-phenyl]-6-oxidanylidene-hexanoyl]-5-[(2S,3R,4R,5R,6S)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-phenyl]phenyl]ethanoic acid Openeye Name: 2-[3-[3-[6-[3-[3-(carboxymethyl)phenyl]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]-6-oxo-hexanoyl]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]phenyl]acetic acid CAS Name: 2-[3-[3-[6-[3-[3-(carboxymethyl)phenyl]-5-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]phenyl]-1,6-dioxohexyl]-5-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]phenyl]phenyl]acetic acid IUPAC Name: 2-[3-[3-[6-[3-[3-(carboxymethyl)phenyl]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-6-oxohexanoyl]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenyl]acetic acid Traditional Name: 2-[3-[3-[6-[3-[3-(carboxymethyl)phenyl]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-phenyl]-6-keto-hexanoyl]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-phenyl]phenyl]acetic acid Formula: C46H50O18 MolecularWeight: 890.8784

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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)C(=O)CCCCC(=O)C4=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)C(=O)CCCCC(=O)C4=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/C46H50O18/c47-21-35-39(55)41(57)43(59)45(63-35)61-31-17-27(25-7-3-5-23(11-25)13-37(51)52)15-29(19-31)33(49)9-1-2-10-34(50)30-16-28(26-8-4-6-24(12-26)14-38(53)54)18-32(20-30)62-46-44(60)42(58)40(56)36(22-48)64-46/h3-8,11-12,15-20,35-36,39-48,55-60H,1-2,9-10,13-14,21-22H2,(H,51,52)(H,53,54)/t35-,36-,39-,40-,41+,42+,43+,44+,45+,46+/m0/s1