[3,4,5-trihydroxy-6-[2-hydroxy-4-[3-oxo-3-[[3,4,5-trihydroxy-6-[[5-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-1-ium-7-yl]oxy]oxan-2-yl]methoxy]prop-1-enyl]phenoxy]oxan-2-yl]methyl 3-[3-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate

C57H65O33+ — CID 163169929

About [3,4,5-trihydroxy-6-[2-hydroxy-4-[3-oxo-3-[[3,4,5-trihydroxy-6-[[5-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-1-ium-7-yl]oxy]oxan-2-yl]methoxy]prop-1-enyl]phenoxy]oxan-2-yl]methyl 3-[3-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate

[3,4,5-trihydroxy-6-[2-hydroxy-4-[3-oxo-3-[[3,4,5-trihydroxy-6-[[5-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-1-ium-7-yl]oxy]oxan-2-yl]methoxy]prop-1-enyl]phenoxy]oxan-2-yl]methyl 3-[3-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate (PubChem CID 163169929) has the molecular formula C57H65O33+ and a molecular weight of 1278.11 g/mol. Its IUPAC name is [3,4,5-trihydroxy-6-[2-hydroxy-4-[3-oxo-3-[[3,4,5-trihydroxy-6-[[5-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-1-ium-7-yl]oxy]oxan-2-yl]methoxy]prop-1-enyl]phenoxy]oxan-2-yl]methyl 3-[3-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate.

Molecular Properties

• Compound Name: [3,4,5-trihydroxy-6-[2-hydroxy-4-[3-oxo-3-[[3,4,5-trihydroxy-6-[[5-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-1-ium-7-yl]oxy]oxan-2-yl]methoxy]prop-1-enyl]phenoxy]oxan-2-yl]methyl 3-[3-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate
• PubChem CID: 163169929
• Molecular Formula: C57H65O33+
• Molecular Weight: 1278.11 g/mol
• Exact Mass: 1277.34
• IUPAC Name: [3,4,5-trihydroxy-6-[2-hydroxy-4-[3-oxo-3-[[3,4,5-trihydroxy-6-[[5-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-1-ium-7-yl]oxy]oxan-2-yl]methoxy]prop-1-enyl]phenoxy]oxan-2-yl]methyl 3-[3-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate
• SMILES: O=C(C=Cc1ccc(OC2OC(COC(=O)C=Cc3ccc(OC4OC(CO)C(O)C(O)C4O)c(O)c3)C(O)C(O)C2O)c(O)c1)OCC1OC(Oc2cc(O)c3c(c2)[OH+]C(c2cc(O)c(O)c(O)c2)C(OC2OC(CO)C(O)C(O)C2O)=C3)C(O)C(O)C1O
• InChI: InChI=1S/C57H64O33/c58-16-34-41(68)45(72)50(77)55(87-34)84-30-5-1-20(9-26(30)61)4-8-39(66)81-19-37-44(71)48(75)52(79)56(90-37)85-31-6-2-21(10-27(31)62)3-7-38(65)80-18-36-43(70)47(74)49(76)54(89-36)82-23-13-25(60)24-15-33(86-57-51(78)46(73)42(69)35(17-59)88-57)53(83-32(24)14-23)22-11-28(63)40(67)29(64)12-22/h1-15,34-37,41-64,67-79H,16-19H2/p+1
• InChIKey: UXZGZMFOCMDXCG-UHFFFAOYSA-O
• XLogP: -4.86
• TPSA: 543.84 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 32
• Rotatable Bonds: 19
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1278.11
LogP ≤ 5	-4.86
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', '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 [3,4,5-trihydroxy-6-[2-hydroxy-4-[3-oxo-3-[[3,4,5-trihydroxy-6-[[5-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-1-ium-7-yl]oxy]oxan-2-yl]methoxy]prop-1-enyl]phenoxy]oxan-2-yl]methyl 3-[3-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate?

The IUPAC name of [3,4,5-trihydroxy-6-[2-hydroxy-4-[3-oxo-3-[[3,4,5-trihydroxy-6-[[5-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-1-ium-7-yl]oxy]oxan-2-yl]methoxy]prop-1-enyl]phenoxy]oxan-2-yl]methyl 3-[3-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate (CID 163169929) is [3,4,5-trihydroxy-6-[2-hydroxy-4-[3-oxo-3-[[3,4,5-trihydroxy-6-[[5-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-1-ium-7-yl]oxy]oxan-2-yl]methoxy]prop-1-enyl]phenoxy]oxan-2-yl]methyl 3-[3-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate.

What is the SMILES notation for [3,4,5-trihydroxy-6-[2-hydroxy-4-[3-oxo-3-[[3,4,5-trihydroxy-6-[[5-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-1-ium-7-yl]oxy]oxan-2-yl]methoxy]prop-1-enyl]phenoxy]oxan-2-yl]methyl 3-[3-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate?

The canonical SMILES for [3,4,5-trihydroxy-6-[2-hydroxy-4-[3-oxo-3-[[3,4,5-trihydroxy-6-[[5-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-1-ium-7-yl]oxy]oxan-2-yl]methoxy]prop-1-enyl]phenoxy]oxan-2-yl]methyl 3-[3-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate is O=C(C=Cc1ccc(OC2OC(COC(=O)C=Cc3ccc(OC4OC(CO)C(O)C(O)C4O)c(O)c3)C(O)C(O)C2O)c(O)c1)OCC1OC(Oc2cc(O)c3c(c2)[OH+]C(c2cc(O)c(O)c(O)c2)C(OC2OC(CO)C(O)C(O)C2O)=C3)C(O)C(O)C1O.

What is the InChIKey of [3,4,5-trihydroxy-6-[2-hydroxy-4-[3-oxo-3-[[3,4,5-trihydroxy-6-[[5-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-1-ium-7-yl]oxy]oxan-2-yl]methoxy]prop-1-enyl]phenoxy]oxan-2-yl]methyl 3-[3-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate?

The InChIKey is UXZGZMFOCMDXCG-UHFFFAOYSA-O. The full InChI is InChI=1S/C57H64O33/c58-16-34-41(68)45(72)50(77)55(87-34)84-30-5-1-20(9-26(30)61)4-8-39(66)81-19-37-44(71)48(75)52(79)56(90-37)85-31-6-2-21(10-27(31)62)3-7-38(65)80-18-36-43(70)47(74)49(76)54(89-36)82-23-13-25(60)24-15-33(86-57-51(78)46(73)42(69)35(17-59)88-57)53(83-32(24)14-23)22-11-28(63)40(67)29(64)12-22/h1-15,34-37,41-64,67-79H,16-19H2/p+1.

What are the key properties of [3,4,5-trihydroxy-6-[2-hydroxy-4-[3-oxo-3-[[3,4,5-trihydroxy-6-[[5-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-1-ium-7-yl]oxy]oxan-2-yl]methoxy]prop-1-enyl]phenoxy]oxan-2-yl]methyl 3-[3-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate?

[3,4,5-trihydroxy-6-[2-hydroxy-4-[3-oxo-3-[[3,4,5-trihydroxy-6-[[5-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-1-ium-7-yl]oxy]oxan-2-yl]methoxy]prop-1-enyl]phenoxy]oxan-2-yl]methyl 3-[3-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate has a molecular weight of 1278.11 g/mol, XLogP of -4.86, 19 rotatable bonds, 20 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for [3,4,5-trihydroxy-6-[2-hydroxy-4-[3-oxo-3-[[3,4,5-trihydroxy-6-[[5-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-1-ium-7-yl]oxy]oxan-2-yl]methoxy]prop-1-enyl]phenoxy]oxan-2-yl]methyl 3-[3-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate is sourced from PubChem (CID 163169929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).