6-[[4-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3-[3-(4-hydroxyphenyl)propanoyl]-2,6-bis(oxidanyl)phenyl]methyl-[[4-[(2R,3S,4R,5R,6S)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3-[3-(4-hydroxyphenyl)propanoyl]-2,6-bis(oxidanyl)phenyl]methyl]amino]hexanoic acid

Systemtic Name: 6-[[4-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3-[3-(4-hydroxyphenyl)propanoyl]-2,6-bis(oxidanyl)phenyl]methyl-[[4-[(2R,3S,4R,5R,6S)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3-[3-(4-hydroxyphenyl)propanoyl]-2,6-bis(oxidanyl)phenyl]methyl]amino]hexanoic acid Openeye Name: 6-[[2,6-dihydroxy-3-[3-(4-hydroxyphenyl)propanoyl]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]methyl-[[2,6-dihydroxy-3-[3-(4-hydroxyphenyl)propanoyl]-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]methyl]amino]hexanoic acid CAS Name: 6-[[2,6-dihydroxy-3-[3-(4-hydroxyphenyl)-1-oxopropyl]-4-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]phenyl]methyl-[[2,6-dihydroxy-3-[3-(4-hydroxyphenyl)-1-oxopropyl]-4-[[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]phenyl]methyl]amino]hexanoic acid IUPAC Name: 6-[[2,6-dihydroxy-3-[3-(4-hydroxyphenyl)propanoyl]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl-[[2,6-dihydroxy-3-[3-(4-hydroxyphenyl)propanoyl]-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]amino]hexanoic acid Traditional Name: 6-[[2,6-dihydroxy-3-[3-(4-hydroxyphenyl)propanoyl]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-benzyl]-[2,6-dihydroxy-3-[3-(4-hydroxyphenyl)propanoyl]-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-benzyl]amino]hexanoic acid Formula: C50H61NO22 MolecularWeight: 1028.01284

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1CCC(=O)C2=C(C(=C(C=C2OC3C(C(C(C(O3)CO)O)O)O)O)CN(CCCCCC(=O)O)CC4=C(C=C(C(=C4O)C(=O)CCC5=CC=C(C=C5)O)OC6C(C(C(C(O6)CO)O)O)O)O)O)O

Isomeric SMILES

C1=CC(=CC=C1CCC(=O)C2=C(C(=C(C=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)CN(CCCCCC(=O)O)CC4=C(C=C(C(=C4O)C(=O)CCC5=CC=C(C=C5)O)O[C@@H]6[C@H]([C@@H]([C@H]([C@@H](O6)CO)O)O)O)O)O)O

InChI

InChI=1S/C50H61NO22/c52-22-36-43(64)45(66)47(68)49(72-36)70-34-18-32(58)28(41(62)39(34)30(56)15-9-24-5-11-26(54)12-6-24)20-51(17-3-1-2-4-38(60)61)21-29-33(59)19-35(71-50-48(69)46(67)44(65)37(23-53)73-50)40(42(29)63)31(57)16-10-25-7-13-27(55)14-8-25/h5-8,11-14,18-19,36-37,43-50,52-55,58-59,62-69H,1-4,9-10,15-17,20-23H2,(H,60,61)/t36-,37+,43-,44+,45+,46-,47-,48+,49-,50+