1-O-[[3,4,5-trihydroxy-6-[4-[5-hydroxy-4-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-(3,4,5-trihydroxyoxan-2-yl)oxychromen-2-yl]phenoxy]oxan-2-yl]methyl] 4-O-[[3,4,5-trihydroxy-6-[[5-hydroxy-3-[3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-1-ium-7-yl]oxy]oxan-2-yl]methyl] butanedioate

C72H79O41+ — CID 163132556

About 1-O-[[3,4,5-trihydroxy-6-[4-[5-hydroxy-4-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-(3,4,5-trihydroxyoxan-2-yl)oxychromen-2-yl]phenoxy]oxan-2-yl]methyl] 4-O-[[3,4,5-trihydroxy-6-[[5-hydroxy-3-[3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-1-ium-7-yl]oxy]oxan-2-yl]methyl] butanedioate

1-O-[[3,4,5-trihydroxy-6-[4-[5-hydroxy-4-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-(3,4,5-trihydroxyoxan-2-yl)oxychromen-2-yl]phenoxy]oxan-2-yl]methyl] 4-O-[[3,4,5-trihydroxy-6-[[5-hydroxy-3-[3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-1-ium-7-yl]oxy]oxan-2-yl]methyl] butanedioate (PubChem CID 163132556) has the molecular formula C72H79O41+ and a molecular weight of 1600.38 g/mol. Its IUPAC name is 1-O-[[3,4,5-trihydroxy-6-[4-[5-hydroxy-4-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-(3,4,5-trihydroxyoxan-2-yl)oxychromen-2-yl]phenoxy]oxan-2-yl]methyl] 4-O-[[3,4,5-trihydroxy-6-[[5-hydroxy-3-[3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-1-ium-7-yl]oxy]oxan-2-yl]methyl] butanedioate.

Molecular Properties

• Compound Name: 1-O-[[3,4,5-trihydroxy-6-[4-[5-hydroxy-4-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-(3,4,5-trihydroxyoxan-2-yl)oxychromen-2-yl]phenoxy]oxan-2-yl]methyl] 4-O-[[3,4,5-trihydroxy-6-[[5-hydroxy-3-[3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-1-ium-7-yl]oxy]oxan-2-yl]methyl] butanedioate
• PubChem CID: 163132556
• Molecular Formula: C72H79O41+
• Molecular Weight: 1600.38 g/mol
• Exact Mass: 1599.41
• IUPAC Name: 1-O-[[3,4,5-trihydroxy-6-[4-[5-hydroxy-4-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-(3,4,5-trihydroxyoxan-2-yl)oxychromen-2-yl]phenoxy]oxan-2-yl]methyl] 4-O-[[3,4,5-trihydroxy-6-[[5-hydroxy-3-[3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-1-ium-7-yl]oxy]oxan-2-yl]methyl] butanedioate
• SMILES: O=C(C=Cc1ccc(O)cc1)OCC1OC(OC2=Cc3c(O)cc(OC4OC(COC(=O)CCC(=O)OCC5OC(Oc6ccc(-c7oc8cc(OC9OCC(O)C(O)C9O)cc(O)c8c(=O)c7OC7OC(CO)C(O)C(O)C7O)cc6)C(O)C(O)C5O)C(O)C(O)C4O)cc3[OH+]C2c2cc(O)c(O)c(O)c2)C(O)C(O)C1O
• InChI: InChI=1S/C72H78O41/c73-20-41-51(85)56(90)64(98)72(109-41)113-67-55(89)48-34(76)16-31(104-68-60(94)50(84)37(79)21-102-68)18-39(48)107-66(67)26-4-8-29(9-5-26)103-69-61(95)57(91)52(86)42(110-69)22-100-46(81)11-12-47(82)101-23-43-53(87)58(92)62(96)70(111-43)105-30-15-33(75)32-19-40(65(106-38(32)17-30)27-13-35(77)49(83)36(78)14-27)108-71-63(97)59(93)54(88)44(112-71)24-99-45(80)10-3-25-1-6-28(74)7-2-25/h1-10,13-19,37,41-44,50-54,56-65,68-79,83-88,90-98H,11-12,20-24H2/p+1
• InChIKey: GRTQWBFEACYOCX-UHFFFAOYSA-O
• XLogP: -4.95
• TPSA: 659.27 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 40
• Rotatable Bonds: 24
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1600.38
LogP ≤ 5	-4.95
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O-[[3,4,5-trihydroxy-6-[4-[5-hydroxy-4-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-(3,4,5-trihydroxyoxan-2-yl)oxychromen-2-yl]phenoxy]oxan-2-yl]methyl] 4-O-[[3,4,5-trihydroxy-6-[[5-hydroxy-3-[3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-1-ium-7-yl]oxy]oxan-2-yl]methyl] butanedioate?

The IUPAC name of 1-O-[[3,4,5-trihydroxy-6-[4-[5-hydroxy-4-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-(3,4,5-trihydroxyoxan-2-yl)oxychromen-2-yl]phenoxy]oxan-2-yl]methyl] 4-O-[[3,4,5-trihydroxy-6-[[5-hydroxy-3-[3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-1-ium-7-yl]oxy]oxan-2-yl]methyl] butanedioate (CID 163132556) is 1-O-[[3,4,5-trihydroxy-6-[4-[5-hydroxy-4-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-(3,4,5-trihydroxyoxan-2-yl)oxychromen-2-yl]phenoxy]oxan-2-yl]methyl] 4-O-[[3,4,5-trihydroxy-6-[[5-hydroxy-3-[3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-1-ium-7-yl]oxy]oxan-2-yl]methyl] butanedioate.

What is the SMILES notation for 1-O-[[3,4,5-trihydroxy-6-[4-[5-hydroxy-4-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-(3,4,5-trihydroxyoxan-2-yl)oxychromen-2-yl]phenoxy]oxan-2-yl]methyl] 4-O-[[3,4,5-trihydroxy-6-[[5-hydroxy-3-[3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-1-ium-7-yl]oxy]oxan-2-yl]methyl] butanedioate?

The canonical SMILES for 1-O-[[3,4,5-trihydroxy-6-[4-[5-hydroxy-4-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-(3,4,5-trihydroxyoxan-2-yl)oxychromen-2-yl]phenoxy]oxan-2-yl]methyl] 4-O-[[3,4,5-trihydroxy-6-[[5-hydroxy-3-[3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-1-ium-7-yl]oxy]oxan-2-yl]methyl] butanedioate is O=C(C=Cc1ccc(O)cc1)OCC1OC(OC2=Cc3c(O)cc(OC4OC(COC(=O)CCC(=O)OCC5OC(Oc6ccc(-c7oc8cc(OC9OCC(O)C(O)C9O)cc(O)c8c(=O)c7OC7OC(CO)C(O)C(O)C7O)cc6)C(O)C(O)C5O)C(O)C(O)C4O)cc3[OH+]C2c2cc(O)c(O)c(O)c2)C(O)C(O)C1O.

What is the InChIKey of 1-O-[[3,4,5-trihydroxy-6-[4-[5-hydroxy-4-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-(3,4,5-trihydroxyoxan-2-yl)oxychromen-2-yl]phenoxy]oxan-2-yl]methyl] 4-O-[[3,4,5-trihydroxy-6-[[5-hydroxy-3-[3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-1-ium-7-yl]oxy]oxan-2-yl]methyl] butanedioate?

The InChIKey is GRTQWBFEACYOCX-UHFFFAOYSA-O. The full InChI is InChI=1S/C72H78O41/c73-20-41-51(85)56(90)64(98)72(109-41)113-67-55(89)48-34(76)16-31(104-68-60(94)50(84)37(79)21-102-68)18-39(48)107-66(67)26-4-8-29(9-5-26)103-69-61(95)57(91)52(86)42(110-69)22-100-46(81)11-12-47(82)101-23-43-53(87)58(92)62(96)70(111-43)105-30-15-33(75)32-19-40(65(106-38(32)17-30)27-13-35(77)49(83)36(78)14-27)108-71-63(97)59(93)54(88)44(112-71)24-99-45(80)10-3-25-1-6-28(74)7-2-25/h1-10,13-19,37,41-44,50-54,56-65,68-79,83-88,90-98H,11-12,20-24H2/p+1.

What are the key properties of 1-O-[[3,4,5-trihydroxy-6-[4-[5-hydroxy-4-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-(3,4,5-trihydroxyoxan-2-yl)oxychromen-2-yl]phenoxy]oxan-2-yl]methyl] 4-O-[[3,4,5-trihydroxy-6-[[5-hydroxy-3-[3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-1-ium-7-yl]oxy]oxan-2-yl]methyl] butanedioate?

1-O-[[3,4,5-trihydroxy-6-[4-[5-hydroxy-4-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-(3,4,5-trihydroxyoxan-2-yl)oxychromen-2-yl]phenoxy]oxan-2-yl]methyl] 4-O-[[3,4,5-trihydroxy-6-[[5-hydroxy-3-[3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-1-ium-7-yl]oxy]oxan-2-yl]methyl] butanedioate has a molecular weight of 1600.38 g/mol, XLogP of -4.95, 24 rotatable bonds, 22 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[[3,4,5-trihydroxy-6-[4-[5-hydroxy-4-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-(3,4,5-trihydroxyoxan-2-yl)oxychromen-2-yl]phenoxy]oxan-2-yl]methyl] 4-O-[[3,4,5-trihydroxy-6-[[5-hydroxy-3-[3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-1-ium-7-yl]oxy]oxan-2-yl]methyl] butanedioate is sourced from PubChem (CID 163132556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).