3-oxo-3-[[(3S,4S,6S)-3,4,5-trihydroxy-6-[[7-hydroxy-3-[(2S,5R)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-1-ium-5-yl]oxy]oxan-2-yl]methoxy]propanoic acid

C39H41O22+ — CID 163132505

About 3-oxo-3-[[(3S,4S,6S)-3,4,5-trihydroxy-6-[[7-hydroxy-3-[(2S,5R)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-1-ium-5-yl]oxy]oxan-2-yl]methoxy]propanoic acid

3-oxo-3-[[(3S,4S,6S)-3,4,5-trihydroxy-6-[[7-hydroxy-3-[(2S,5R)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-1-ium-5-yl]oxy]oxan-2-yl]methoxy]propanoic acid (PubChem CID 163132505) has the molecular formula C39H41O22+ and a molecular weight of 861.73 g/mol. Its IUPAC name is 3-oxo-3-[[(3S,4S,6S)-3,4,5-trihydroxy-6-[[7-hydroxy-3-[(2S,5R)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-1-ium-5-yl]oxy]oxan-2-yl]methoxy]propanoic acid.

Molecular Properties

• Compound Name: 3-oxo-3-[[(3S,4S,6S)-3,4,5-trihydroxy-6-[[7-hydroxy-3-[(2S,5R)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-1-ium-5-yl]oxy]oxan-2-yl]methoxy]propanoic acid
• PubChem CID: 163132505
• Molecular Formula: C39H41O22+
• Molecular Weight: 861.73 g/mol
• Exact Mass: 861.21
• IUPAC Name: 3-oxo-3-[[(3S,4S,6S)-3,4,5-trihydroxy-6-[[7-hydroxy-3-[(2S,5R)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-1-ium-5-yl]oxy]oxan-2-yl]methoxy]propanoic acid
• SMILES: O=C(O)CC(=O)OCC1O[C@@H](Oc2cc(O)cc3c2C=C(O[C@@H]2OC(COC(=O)C=Cc4ccc(O)cc4)[C@H](O)C(O)C2O)C(c2cc(O)c(O)c(O)c2)[OH+]3)C(O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C39H40O22/c40-17-4-1-15(2-5-17)3-6-28(46)55-13-25-31(49)34(52)36(54)39(61-25)59-24-11-19-22(57-37(24)16-7-20(42)30(48)21(43)8-16)9-18(41)10-23(19)58-38-35(53)33(51)32(50)26(60-38)14-56-29(47)12-27(44)45/h1-11,25-26,31-43,48-54H,12-14H2,(H,44,45)/p+1/t25?,26?,31-,32+,33-,34?,35?,36?,37?,38+,39+/m0/s1
• InChIKey: GRGAFKYEVNCDCJ-UPUXLAFWSA-O
• XLogP: -1.16
• TPSA: 362.15 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 20
• Rotatable Bonds: 13
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	861.73
LogP ≤ 5	-1.16
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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-oxo-3-[[(3S,4S,6S)-3,4,5-trihydroxy-6-[[7-hydroxy-3-[(2S,5R)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-1-ium-5-yl]oxy]oxan-2-yl]methoxy]propanoic acid?

The IUPAC name of 3-oxo-3-[[(3S,4S,6S)-3,4,5-trihydroxy-6-[[7-hydroxy-3-[(2S,5R)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-1-ium-5-yl]oxy]oxan-2-yl]methoxy]propanoic acid (CID 163132505) is 3-oxo-3-[[(3S,4S,6S)-3,4,5-trihydroxy-6-[[7-hydroxy-3-[(2S,5R)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-1-ium-5-yl]oxy]oxan-2-yl]methoxy]propanoic acid.

What is the SMILES notation for 3-oxo-3-[[(3S,4S,6S)-3,4,5-trihydroxy-6-[[7-hydroxy-3-[(2S,5R)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-1-ium-5-yl]oxy]oxan-2-yl]methoxy]propanoic acid?

The canonical SMILES for 3-oxo-3-[[(3S,4S,6S)-3,4,5-trihydroxy-6-[[7-hydroxy-3-[(2S,5R)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-1-ium-5-yl]oxy]oxan-2-yl]methoxy]propanoic acid is O=C(O)CC(=O)OCC1O[C@@H](Oc2cc(O)cc3c2C=C(O[C@@H]2OC(COC(=O)C=Cc4ccc(O)cc4)[C@H](O)C(O)C2O)C(c2cc(O)c(O)c(O)c2)[OH+]3)C(O)[C@@H](O)[C@@H]1O.

What is the InChIKey of 3-oxo-3-[[(3S,4S,6S)-3,4,5-trihydroxy-6-[[7-hydroxy-3-[(2S,5R)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-1-ium-5-yl]oxy]oxan-2-yl]methoxy]propanoic acid?

The InChIKey is GRGAFKYEVNCDCJ-UPUXLAFWSA-O. The full InChI is InChI=1S/C39H40O22/c40-17-4-1-15(2-5-17)3-6-28(46)55-13-25-31(49)34(52)36(54)39(61-25)59-24-11-19-22(57-37(24)16-7-20(42)30(48)21(43)8-16)9-18(41)10-23(19)58-38-35(53)33(51)32(50)26(60-38)14-56-29(47)12-27(44)45/h1-11,25-26,31-43,48-54H,12-14H2,(H,44,45)/p+1/t25?,26?,31-,32+,33-,34?,35?,36?,37?,38+,39+/m0/s1.

What are the key properties of 3-oxo-3-[[(3S,4S,6S)-3,4,5-trihydroxy-6-[[7-hydroxy-3-[(2S,5R)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-1-ium-5-yl]oxy]oxan-2-yl]methoxy]propanoic acid?

3-oxo-3-[[(3S,4S,6S)-3,4,5-trihydroxy-6-[[7-hydroxy-3-[(2S,5R)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-1-ium-5-yl]oxy]oxan-2-yl]methoxy]propanoic acid has a molecular weight of 861.73 g/mol, XLogP of -1.16, 13 rotatable bonds, 12 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 3-oxo-3-[[(3S,4S,6S)-3,4,5-trihydroxy-6-[[7-hydroxy-3-[(2S,5R)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-1-ium-5-yl]oxy]oxan-2-yl]methoxy]propanoic acid is sourced from PubChem (CID 163132505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).