3-[[4-[(2R,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]propanoic acid

Systemtic Name: 3-[[4-[(2R,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]propanoic acid Openeye Name: 3-[[2,6-dihydroxy-3-[3-(4-hydroxyphenyl)propanoyl]-4-[(2R,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]propanoic acid CAS Name: 3-[[2,6-dihydroxy-3-[3-(4-hydroxyphenyl)-1-oxopropyl]-4-[[(2R,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]propanoic acid IUPAC Name: 3-[[2,6-dihydroxy-3-[3-(4-hydroxyphenyl)propanoyl]-4-[(2R,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]propanoic acid Traditional Name: 3-[[2,6-dihydroxy-3-[3-(4-hydroxyphenyl)propanoyl]-4-[(2R,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]propionic acid Formula: C47H55NO22 MolecularWeight: 985.9331

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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(CCC(=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(CCC(=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/C47H55NO22/c49-19-33-40(61)42(63)44(65)46(69-33)67-31-15-29(55)25(38(59)36(31)27(53)11-5-21-1-7-23(51)8-2-21)17-48(14-13-35(57)58)18-26-30(56)16-32(68-47-45(66)43(64)41(62)34(20-50)70-47)37(39(26)60)28(54)12-6-22-3-9-24(52)10-4-22/h1-4,7-10,15-16,33-34,40-47,49-52,55-56,59-66H,5-6,11-14,17-20H2,(H,57,58)/t33-,34+,40-,41+,42+,43-,44-,45+,46-,47-/m0/s1