[6-[4-[3-[4,5-dihydroxy-2-methyl-6-[[3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-3-yl]oxy]oxan-2-yl]methoxy]oxan-3-yl]oxy-3-oxoprop-1-enyl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate

C59H68O32 — CID 163149574

About [6-[4-[3-[4,5-dihydroxy-2-methyl-6-[[3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-3-yl]oxy]oxan-2-yl]methoxy]oxan-3-yl]oxy-3-oxoprop-1-enyl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate

[6-[4-[3-[4,5-dihydroxy-2-methyl-6-[[3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-3-yl]oxy]oxan-2-yl]methoxy]oxan-3-yl]oxy-3-oxoprop-1-enyl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate (PubChem CID 163149574) has the molecular formula C59H68O32 and a molecular weight of 1289.16 g/mol. Its IUPAC name is [6-[4-[3-[4,5-dihydroxy-2-methyl-6-[[3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-3-yl]oxy]oxan-2-yl]methoxy]oxan-3-yl]oxy-3-oxoprop-1-enyl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [6-[4-[3-[4,5-dihydroxy-2-methyl-6-[[3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-3-yl]oxy]oxan-2-yl]methoxy]oxan-3-yl]oxy-3-oxoprop-1-enyl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
• PubChem CID: 163149574
• Molecular Formula: C59H68O32
• Molecular Weight: 1289.16 g/mol
• Exact Mass: 1288.37
• IUPAC Name: [6-[4-[3-[4,5-dihydroxy-2-methyl-6-[[3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-3-yl]oxy]oxan-2-yl]methoxy]oxan-3-yl]oxy-3-oxoprop-1-enyl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
• SMILES: COc1cc(C2Oc3cc(O)cc(OC4OC(CO)C(O)C(O)C4O)c3C=C2OC2OC(COC3OC(C)C(OC(=O)C=Cc4ccc(OC5OC(COC(=O)C=Cc6ccc(O)c(O)c6)C(O)C(O)C5O)c(O)c4)C(O)C3O)C(O)C(O)C2O)cc(OC)c1O
• InChI: InChI=1S/C59H68O32/c1-22-54(91-41(66)11-7-24-5-9-31(30(64)13-24)85-57-51(76)47(72)44(69)38(89-57)20-81-40(65)10-6-23-4-8-28(62)29(63)12-23)49(74)53(78)56(83-22)82-21-39-45(70)48(73)52(77)59(90-39)87-36-18-27-32(84-55(36)25-14-34(79-2)42(67)35(15-25)80-3)16-26(61)17-33(27)86-58-50(75)46(71)43(68)37(19-60)88-58/h4-18,22,37-39,43-64,67-78H,19-21H2,1-3H3
• InChIKey: MVLZKUCKQUILRP-UHFFFAOYSA-N
• XLogP: -2.74
• TPSA: 498.04 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 32
• Rotatable Bonds: 20
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1289.16
LogP ≤ 5	-2.74
H-Bond Donors ≤ 5	17
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-[4-[3-[4,5-dihydroxy-2-methyl-6-[[3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-3-yl]oxy]oxan-2-yl]methoxy]oxan-3-yl]oxy-3-oxoprop-1-enyl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate?

The IUPAC name of [6-[4-[3-[4,5-dihydroxy-2-methyl-6-[[3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-3-yl]oxy]oxan-2-yl]methoxy]oxan-3-yl]oxy-3-oxoprop-1-enyl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate (CID 163149574) is [6-[4-[3-[4,5-dihydroxy-2-methyl-6-[[3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-3-yl]oxy]oxan-2-yl]methoxy]oxan-3-yl]oxy-3-oxoprop-1-enyl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate.

What is the SMILES notation for [6-[4-[3-[4,5-dihydroxy-2-methyl-6-[[3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-3-yl]oxy]oxan-2-yl]methoxy]oxan-3-yl]oxy-3-oxoprop-1-enyl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate?

The canonical SMILES for [6-[4-[3-[4,5-dihydroxy-2-methyl-6-[[3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-3-yl]oxy]oxan-2-yl]methoxy]oxan-3-yl]oxy-3-oxoprop-1-enyl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate is COc1cc(C2Oc3cc(O)cc(OC4OC(CO)C(O)C(O)C4O)c3C=C2OC2OC(COC3OC(C)C(OC(=O)C=Cc4ccc(OC5OC(COC(=O)C=Cc6ccc(O)c(O)c6)C(O)C(O)C5O)c(O)c4)C(O)C3O)C(O)C(O)C2O)cc(OC)c1O.

What is the InChIKey of [6-[4-[3-[4,5-dihydroxy-2-methyl-6-[[3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-3-yl]oxy]oxan-2-yl]methoxy]oxan-3-yl]oxy-3-oxoprop-1-enyl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate?

The InChIKey is MVLZKUCKQUILRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H68O32/c1-22-54(91-41(66)11-7-24-5-9-31(30(64)13-24)85-57-51(76)47(72)44(69)38(89-57)20-81-40(65)10-6-23-4-8-28(62)29(63)12-23)49(74)53(78)56(83-22)82-21-39-45(70)48(73)52(77)59(90-39)87-36-18-27-32(84-55(36)25-14-34(79-2)42(67)35(15-25)80-3)16-26(61)17-33(27)86-58-50(75)46(71)43(68)37(19-60)88-58/h4-18,22,37-39,43-64,67-78H,19-21H2,1-3H3.

What are the key properties of [6-[4-[3-[4,5-dihydroxy-2-methyl-6-[[3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-3-yl]oxy]oxan-2-yl]methoxy]oxan-3-yl]oxy-3-oxoprop-1-enyl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate?

[6-[4-[3-[4,5-dihydroxy-2-methyl-6-[[3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-3-yl]oxy]oxan-2-yl]methoxy]oxan-3-yl]oxy-3-oxoprop-1-enyl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate has a molecular weight of 1289.16 g/mol, XLogP of -2.74, 20 rotatable bonds, 17 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[4-[3-[4,5-dihydroxy-2-methyl-6-[[3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-chromen-3-yl]oxy]oxan-2-yl]methoxy]oxan-3-yl]oxy-3-oxoprop-1-enyl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 163149574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).