3-oxo-3-[[3,4,5-trihydroxy-6-[5-hydroxy-2-[4-hydroxy-3-[3,4,5-trihydroxy-6-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]oxymethyl]oxan-2-yl]oxyphenyl]-7-[3,4,5-trihydroxy-6-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]oxymethyl]oxan-2-yl]oxychromenylium-3-yl]oxyoxan-2-yl]methoxy]propanoic acid

C62H71O38+ — CID 74976982

About 3-oxo-3-[[3,4,5-trihydroxy-6-[5-hydroxy-2-[4-hydroxy-3-[3,4,5-trihydroxy-6-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]oxymethyl]oxan-2-yl]oxyphenyl]-7-[3,4,5-trihydroxy-6-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]oxymethyl]oxan-2-yl]oxychromenylium-3-yl]oxyoxan-2-yl]methoxy]propanoic acid

3-oxo-3-[[3,4,5-trihydroxy-6-[5-hydroxy-2-[4-hydroxy-3-[3,4,5-trihydroxy-6-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]oxymethyl]oxan-2-yl]oxyphenyl]-7-[3,4,5-trihydroxy-6-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]oxymethyl]oxan-2-yl]oxychromenylium-3-yl]oxyoxan-2-yl]methoxy]propanoic acid (PubChem CID 74976982) has the molecular formula C62H71O38+ and a molecular weight of 1424.21 g/mol. Its IUPAC name is 3-oxo-3-[[3,4,5-trihydroxy-6-[5-hydroxy-2-[4-hydroxy-3-[3,4,5-trihydroxy-6-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]oxymethyl]oxan-2-yl]oxyphenyl]-7-[3,4,5-trihydroxy-6-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]oxymethyl]oxan-2-yl]oxychromenylium-3-yl]oxyoxan-2-yl]methoxy]propanoic acid.

Molecular Properties

• Compound Name: 3-oxo-3-[[3,4,5-trihydroxy-6-[5-hydroxy-2-[4-hydroxy-3-[3,4,5-trihydroxy-6-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]oxymethyl]oxan-2-yl]oxyphenyl]-7-[3,4,5-trihydroxy-6-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]oxymethyl]oxan-2-yl]oxychromenylium-3-yl]oxyoxan-2-yl]methoxy]propanoic acid
• PubChem CID: 74976982
• Molecular Formula: C62H71O38+
• Molecular Weight: 1424.21 g/mol
• Exact Mass: 1423.36
• IUPAC Name: 3-oxo-3-[[3,4,5-trihydroxy-6-[5-hydroxy-2-[4-hydroxy-3-[3,4,5-trihydroxy-6-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]oxymethyl]oxan-2-yl]oxyphenyl]-7-[3,4,5-trihydroxy-6-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]oxymethyl]oxan-2-yl]oxychromenylium-3-yl]oxyoxan-2-yl]methoxy]propanoic acid
• SMILES: O=C(O)CC(=O)OCC1OC(Oc2cc3c(O)cc(OC4OC(COC(=O)c5ccc(OC6OC(CO)C(O)C(O)C6O)cc5)C(O)C(O)C4O)cc3[o+]c2-c2ccc(O)c(OC3OC(COC(=O)c4ccc(OC5OC(CO)C(O)C(O)C5O)cc4)C(O)C(O)C3O)c2)C(O)C(O)C1O
• InChI: InChI=1S/C62H70O38/c63-16-33-40(70)45(75)50(80)58(96-33)90-24-6-1-21(2-7-24)56(85)88-19-36-43(73)47(77)52(82)60(98-36)92-26-12-29(66)27-14-32(95-62-54(84)48(78)42(72)35(99-62)18-87-39(69)15-38(67)68)55(93-30(27)13-26)23-5-10-28(65)31(11-23)94-61-53(83)49(79)44(74)37(100-61)20-89-57(86)22-3-8-25(9-4-22)91-59-51(81)46(76)41(71)34(17-64)97-59/h1-14,33-37,40-54,58-64,70-84H,15-20H2,(H2-,65,66,67,68)/p+1
• InChIKey: ZBGSTPIYSSCTDM-UHFFFAOYSA-O
• XLogP: -6.56
• TPSA: 604.17 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 36
• Rotatable Bonds: 23
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1424.21
LogP ≤ 5	-6.56
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-oxo-3-[[3,4,5-trihydroxy-6-[5-hydroxy-2-[4-hydroxy-3-[3,4,5-trihydroxy-6-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]oxymethyl]oxan-2-yl]oxyphenyl]-7-[3,4,5-trihydroxy-6-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]oxymethyl]oxan-2-yl]oxychromenylium-3-yl]oxyoxan-2-yl]methoxy]propanoic acid?

The IUPAC name of 3-oxo-3-[[3,4,5-trihydroxy-6-[5-hydroxy-2-[4-hydroxy-3-[3,4,5-trihydroxy-6-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]oxymethyl]oxan-2-yl]oxyphenyl]-7-[3,4,5-trihydroxy-6-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]oxymethyl]oxan-2-yl]oxychromenylium-3-yl]oxyoxan-2-yl]methoxy]propanoic acid (CID 74976982) is 3-oxo-3-[[3,4,5-trihydroxy-6-[5-hydroxy-2-[4-hydroxy-3-[3,4,5-trihydroxy-6-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]oxymethyl]oxan-2-yl]oxyphenyl]-7-[3,4,5-trihydroxy-6-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]oxymethyl]oxan-2-yl]oxychromenylium-3-yl]oxyoxan-2-yl]methoxy]propanoic acid.

What is the SMILES notation for 3-oxo-3-[[3,4,5-trihydroxy-6-[5-hydroxy-2-[4-hydroxy-3-[3,4,5-trihydroxy-6-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]oxymethyl]oxan-2-yl]oxyphenyl]-7-[3,4,5-trihydroxy-6-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]oxymethyl]oxan-2-yl]oxychromenylium-3-yl]oxyoxan-2-yl]methoxy]propanoic acid?

The canonical SMILES for 3-oxo-3-[[3,4,5-trihydroxy-6-[5-hydroxy-2-[4-hydroxy-3-[3,4,5-trihydroxy-6-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]oxymethyl]oxan-2-yl]oxyphenyl]-7-[3,4,5-trihydroxy-6-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]oxymethyl]oxan-2-yl]oxychromenylium-3-yl]oxyoxan-2-yl]methoxy]propanoic acid is O=C(O)CC(=O)OCC1OC(Oc2cc3c(O)cc(OC4OC(COC(=O)c5ccc(OC6OC(CO)C(O)C(O)C6O)cc5)C(O)C(O)C4O)cc3[o+]c2-c2ccc(O)c(OC3OC(COC(=O)c4ccc(OC5OC(CO)C(O)C(O)C5O)cc4)C(O)C(O)C3O)c2)C(O)C(O)C1O.

What is the InChIKey of 3-oxo-3-[[3,4,5-trihydroxy-6-[5-hydroxy-2-[4-hydroxy-3-[3,4,5-trihydroxy-6-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]oxymethyl]oxan-2-yl]oxyphenyl]-7-[3,4,5-trihydroxy-6-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]oxymethyl]oxan-2-yl]oxychromenylium-3-yl]oxyoxan-2-yl]methoxy]propanoic acid?

The InChIKey is ZBGSTPIYSSCTDM-UHFFFAOYSA-O. The full InChI is InChI=1S/C62H70O38/c63-16-33-40(70)45(75)50(80)58(96-33)90-24-6-1-21(2-7-24)56(85)88-19-36-43(73)47(77)52(82)60(98-36)92-26-12-29(66)27-14-32(95-62-54(84)48(78)42(72)35(99-62)18-87-39(69)15-38(67)68)55(93-30(27)13-26)23-5-10-28(65)31(11-23)94-61-53(83)49(79)44(74)37(100-61)20-89-57(86)22-3-8-25(9-4-22)91-59-51(81)46(76)41(71)34(17-64)97-59/h1-14,33-37,40-54,58-64,70-84H,15-20H2,(H2-,65,66,67,68)/p+1.

What are the key properties of 3-oxo-3-[[3,4,5-trihydroxy-6-[5-hydroxy-2-[4-hydroxy-3-[3,4,5-trihydroxy-6-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]oxymethyl]oxan-2-yl]oxyphenyl]-7-[3,4,5-trihydroxy-6-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]oxymethyl]oxan-2-yl]oxychromenylium-3-yl]oxyoxan-2-yl]methoxy]propanoic acid?

3-oxo-3-[[3,4,5-trihydroxy-6-[5-hydroxy-2-[4-hydroxy-3-[3,4,5-trihydroxy-6-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]oxymethyl]oxan-2-yl]oxyphenyl]-7-[3,4,5-trihydroxy-6-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]oxymethyl]oxan-2-yl]oxychromenylium-3-yl]oxyoxan-2-yl]methoxy]propanoic acid has a molecular weight of 1424.21 g/mol, XLogP of -6.56, 23 rotatable bonds, 20 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 3-oxo-3-[[3,4,5-trihydroxy-6-[5-hydroxy-2-[4-hydroxy-3-[3,4,5-trihydroxy-6-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]oxymethyl]oxan-2-yl]oxyphenyl]-7-[3,4,5-trihydroxy-6-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]oxymethyl]oxan-2-yl]oxychromenylium-3-yl]oxyoxan-2-yl]methoxy]propanoic acid is sourced from PubChem (CID 74976982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).