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

Systemtic Name: 2-[3-[4-[2-[[3-[[2-[3-(carboxymethyl)-4-[(2S,3R,4R,5R,6S)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-phenyl]-2-oxidanylidene-ethyl]sulfanylmethyl]-5-[[2-[4-[3-(carboxymethyl)phenyl]-3-[(2R,3S,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-phenyl]-2-oxidanylidene-ethyl]sulfanylmethyl]phenyl]methylsulfanyl]ethanoyl]-2-[(2R,3S,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-phenyl]phenyl]ethanoic acid Openeye Name: 2-[3-[4-[2-[[3-[[2-[4-[3-(carboxymethyl)phenyl]-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]-2-oxo-ethyl]sulfanylmethyl]-5-[[2-[3-(carboxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]-2-oxo-ethyl]sulfanylmethyl]phenyl]methylsulfanyl]acetyl]-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]phenyl]acetic acid CAS Name: 2-[3-[4-[2-[[3-[[[2-[4-[3-(carboxymethyl)phenyl]-3-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]phenyl]-2-oxoethyl]thio]methyl]-5-[[[2-[3-(carboxymethyl)-4-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]phenyl]-2-oxoethyl]thio]methyl]phenyl]methylthio]-1-oxoethyl]-2-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]phenyl]phenyl]acetic acid IUPAC Name: 2-[3-[4-[2-[[3-[[2-[4-[3-(carboxymethyl)phenyl]-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2-oxoethyl]sulfanylmethyl]-5-[[2-[3-(carboxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2-oxoethyl]sulfanylmethyl]phenyl]methylsulfanyl]acetyl]-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenyl]acetic acid Traditional Name: 2-[3-[4-[2-[[3-[[[2-[4-[3-(carboxymethyl)phenyl]-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-phenyl]-2-keto-ethyl]thio]methyl]-5-[[[2-[3-(carboxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-phenyl]-2-keto-ethyl]thio]methyl]benzyl]thio]acetyl]-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-phenyl]phenyl]acetic acid Formula: C69H74O27S3 MolecularWeight: 1431.50466

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC(=C1)CC(=O)O)C2=C(C=C(C=C2)C(=O)CSCC3=CC(=CC(=C3)CSCC(=O)C4=CC(=C(C=C4)OC5C(C(C(C(O5)CO)O)O)O)CC(=O)O)CSCC(=O)C6=CC(=C(C=C6)C7=CC(=CC=C7)CC(=O)O)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)CO)O)O)O

Isomeric SMILES

C1=CC(=CC(=C1)CC(=O)O)C2=C(C=C(C=C2)C(=O)CSCC3=CC(=CC(=C3)CSCC(=O)C4=CC(=C(C=C4)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)CO)O)O)O)CC(=O)O)CSCC(=O)C6=CC(=C(C=C6)C7=CC(=CC=C7)CC(=O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O

InChI

InChI=1S/C69H74O27S3/c70-24-52-58(82)61(85)64(88)67(94-52)91-49-12-9-40(20-43(49)23-57(80)81)46(73)30-97-27-35-13-36(28-98-31-47(74)41-7-10-44(38-5-1-3-33(16-38)18-55(76)77)50(21-41)92-68-65(89)62(86)59(83)53(25-71)95-68)15-37(14-35)29-99-32-48(75)42-8-11-45(39-6-2-4-34(17-39)19-56(78)79)51(22-42)93-69-66(90)63(87)60(84)54(26-72)96-69/h1-17,20-22,52-54,58-72,82-90H,18-19,23-32H2,(H,76,77)(H,78,79)(H,80,81)/t52-,53+,54+,58-,59+,60+,61+,62-,63-,64+,65-,66-,67+,68-,69-/m0/s1