4-formyl-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-5-[[[3-methyl-2-(1H-pyrrol-3-ylmethyl)butyl]amino]methyl]oxane-2-carboxylic acid

C33H36N2O11 — CID 163151833

About 4-formyl-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-5-[[[3-methyl-2-(1H-pyrrol-3-ylmethyl)butyl]amino]methyl]oxane-2-carboxylic acid

4-formyl-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-5-[[[3-methyl-2-(1H-pyrrol-3-ylmethyl)butyl]amino]methyl]oxane-2-carboxylic acid (PubChem CID 163151833) has the molecular formula C33H36N2O11 and a molecular weight of 636.65 g/mol. Its IUPAC name is 4-formyl-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-5-[[[3-methyl-2-(1H-pyrrol-3-ylmethyl)butyl]amino]methyl]oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 4-formyl-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-5-[[[3-methyl-2-(1H-pyrrol-3-ylmethyl)butyl]amino]methyl]oxane-2-carboxylic acid
• PubChem CID: 163151833
• Molecular Formula: C33H36N2O11
• Molecular Weight: 636.65 g/mol
• Exact Mass: 636.23
• IUPAC Name: 4-formyl-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-5-[[[3-methyl-2-(1H-pyrrol-3-ylmethyl)butyl]amino]methyl]oxane-2-carboxylic acid
• SMILES: CC(C)C(CNCC1(O)C(Oc2ccc3c(=O)c(-c4ccc(O)cc4)coc3c2)OC(C(=O)O)C(O)C1(O)C=O)Cc1cc[nH]c1
• InChI: InChI=1S/C33H36N2O11/c1-18(2)21(11-19-9-10-34-13-19)14-35-16-32(42)31(46-28(30(40)41)29(39)33(32,43)17-36)45-23-7-8-24-26(12-23)44-15-25(27(24)38)20-3-5-22(37)6-4-20/h3-10,12-13,15,17-18,21,28-29,31,34-35,37,39,42-43H,11,14,16H2,1-2H3,(H,40,41)
• InChIKey: NPXUOLWXXCNQCX-UHFFFAOYSA-N
• XLogP: 1.81
• TPSA: 211.78 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	636.65
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-formyl-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-5-[[[3-methyl-2-(1H-pyrrol-3-ylmethyl)butyl]amino]methyl]oxane-2-carboxylic acid?

The IUPAC name of 4-formyl-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-5-[[[3-methyl-2-(1H-pyrrol-3-ylmethyl)butyl]amino]methyl]oxane-2-carboxylic acid (CID 163151833) is 4-formyl-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-5-[[[3-methyl-2-(1H-pyrrol-3-ylmethyl)butyl]amino]methyl]oxane-2-carboxylic acid.

What is the SMILES notation for 4-formyl-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-5-[[[3-methyl-2-(1H-pyrrol-3-ylmethyl)butyl]amino]methyl]oxane-2-carboxylic acid?

The canonical SMILES for 4-formyl-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-5-[[[3-methyl-2-(1H-pyrrol-3-ylmethyl)butyl]amino]methyl]oxane-2-carboxylic acid is CC(C)C(CNCC1(O)C(Oc2ccc3c(=O)c(-c4ccc(O)cc4)coc3c2)OC(C(=O)O)C(O)C1(O)C=O)Cc1cc[nH]c1.

What is the InChIKey of 4-formyl-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-5-[[[3-methyl-2-(1H-pyrrol-3-ylmethyl)butyl]amino]methyl]oxane-2-carboxylic acid?

The InChIKey is NPXUOLWXXCNQCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N2O11/c1-18(2)21(11-19-9-10-34-13-19)14-35-16-32(42)31(46-28(30(40)41)29(39)33(32,43)17-36)45-23-7-8-24-26(12-23)44-15-25(27(24)38)20-3-5-22(37)6-4-20/h3-10,12-13,15,17-18,21,28-29,31,34-35,37,39,42-43H,11,14,16H2,1-2H3,(H,40,41).

What are the key properties of 4-formyl-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-5-[[[3-methyl-2-(1H-pyrrol-3-ylmethyl)butyl]amino]methyl]oxane-2-carboxylic acid?

4-formyl-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-5-[[[3-methyl-2-(1H-pyrrol-3-ylmethyl)butyl]amino]methyl]oxane-2-carboxylic acid has a molecular weight of 636.65 g/mol, XLogP of 1.81, 12 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-formyl-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-5-[[[3-methyl-2-(1H-pyrrol-3-ylmethyl)butyl]amino]methyl]oxane-2-carboxylic acid is sourced from PubChem (CID 163151833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).