[(2S,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[[7-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-3-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] (Z)-3-[4-[(2S,3R,4S,5S,6R)-6-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]prop-2-enoate

C57H64O31 — CID 163162722

About [(2S,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[[7-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-3-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] (Z)-3-[4-[(2S,3R,4S,5S,6R)-6-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]prop-2-enoate

[(2S,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[[7-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-3-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] (Z)-3-[4-[(2S,3R,4S,5S,6R)-6-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]prop-2-enoate (PubChem CID 163162722) has the molecular formula C57H64O31 and a molecular weight of 1245.11 g/mol. Its IUPAC name is [(2S,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[[7-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-3-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] (Z)-3-[4-[(2S,3R,4S,5S,6R)-6-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]prop-2-enoate.

Molecular Properties

• Compound Name: [(2S,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[[7-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-3-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] (Z)-3-[4-[(2S,3R,4S,5S,6R)-6-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]prop-2-enoate
• PubChem CID: 163162722
• Molecular Formula: C57H64O31
• Molecular Weight: 1245.11 g/mol
• Exact Mass: 1244.34
• IUPAC Name: [(2S,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[[7-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-3-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] (Z)-3-[4-[(2S,3R,4S,5S,6R)-6-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]prop-2-enoate
• SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC3=Cc4c(cc(O)cc4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)OC3c3cc(O)c(O)c(O)c3)O[C@@H]2CO)[C@H](O)[C@H](O)[C@@H]1OC(=O)/C=C\c1ccc(O[C@@H]2O[C@H](COC(=O)/C=C/c3ccc(O)c(O)c3)[C@@H](O)[C@H](O)[C@H]2O)cc1
• InChI: InChI=1S/C57H64O31/c1-21-51(87-39(66)11-5-22-2-7-26(8-3-22)80-55-47(74)44(71)42(69)37(86-55)20-78-38(65)10-6-23-4-9-28(61)29(62)12-23)45(72)49(76)54(79-21)88-53-36(19-59)85-57(50(77)46(53)73)83-34-17-27-32(81-52(34)24-13-30(63)40(67)31(64)14-24)15-25(60)16-33(27)82-56-48(75)43(70)41(68)35(18-58)84-56/h2-17,21,35-37,41-64,67-77H,18-20H2,1H3/b10-6+,11-5-/t21-,35+,36+,37+,41+,42+,43-,44-,45-,46+,47+,48+,49+,50+,51+,52?,53+,54-,55+,56+,57+/m0/s1
• InChIKey: ROEBMNACPUOVNN-HGVZOQRBSA-N
• XLogP: -3.05
• TPSA: 499.81 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 31
• Rotatable Bonds: 18
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1245.11
LogP ≤ 5	-3.05
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[[7-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-3-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] (Z)-3-[4-[(2S,3R,4S,5S,6R)-6-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]prop-2-enoate?

The IUPAC name of [(2S,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[[7-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-3-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] (Z)-3-[4-[(2S,3R,4S,5S,6R)-6-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]prop-2-enoate (CID 163162722) is [(2S,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[[7-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-3-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] (Z)-3-[4-[(2S,3R,4S,5S,6R)-6-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]prop-2-enoate.

What is the SMILES notation for [(2S,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[[7-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-3-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] (Z)-3-[4-[(2S,3R,4S,5S,6R)-6-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]prop-2-enoate?

The canonical SMILES for [(2S,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[[7-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-3-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] (Z)-3-[4-[(2S,3R,4S,5S,6R)-6-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]prop-2-enoate is C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC3=Cc4c(cc(O)cc4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)OC3c3cc(O)c(O)c(O)c3)O[C@@H]2CO)[C@H](O)[C@H](O)[C@@H]1OC(=O)/C=C\c1ccc(O[C@@H]2O[C@H](COC(=O)/C=C/c3ccc(O)c(O)c3)[C@@H](O)[C@H](O)[C@H]2O)cc1.

What is the InChIKey of [(2S,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[[7-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-3-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] (Z)-3-[4-[(2S,3R,4S,5S,6R)-6-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]prop-2-enoate?

The InChIKey is ROEBMNACPUOVNN-HGVZOQRBSA-N. The full InChI is InChI=1S/C57H64O31/c1-21-51(87-39(66)11-5-22-2-7-26(8-3-22)80-55-47(74)44(71)42(69)37(86-55)20-78-38(65)10-6-23-4-9-28(61)29(62)12-23)45(72)49(76)54(79-21)88-53-36(19-59)85-57(50(77)46(53)73)83-34-17-27-32(81-52(34)24-13-30(63)40(67)31(64)14-24)15-25(60)16-33(27)82-56-48(75)43(70)41(68)35(18-58)84-56/h2-17,21,35-37,41-64,67-77H,18-20H2,1H3/b10-6+,11-5-/t21-,35+,36+,37+,41+,42+,43-,44-,45-,46+,47+,48+,49+,50+,51+,52?,53+,54-,55+,56+,57+/m0/s1.

What are the key properties of [(2S,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[[7-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-3-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] (Z)-3-[4-[(2S,3R,4S,5S,6R)-6-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]prop-2-enoate?

[(2S,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[[7-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-3-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] (Z)-3-[4-[(2S,3R,4S,5S,6R)-6-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]prop-2-enoate has a molecular weight of 1245.11 g/mol, XLogP of -3.05, 18 rotatable bonds, 18 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[[7-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-3-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] (Z)-3-[4-[(2S,3R,4S,5S,6R)-6-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]prop-2-enoate is sourced from PubChem (CID 163162722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).