6-[[2-carbamoyl-4-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-7-yl]oxy]-5-[[[3,7-dimethyl-2-(2H-pyrrol-4-ylmethyl)octyl]amino]methyl]-3,4,5-trihydroxyoxane-2-carboxylic acid

C38H49N3O11 — CID 163141934

About 6-[[2-carbamoyl-4-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-7-yl]oxy]-5-[[[3,7-dimethyl-2-(2H-pyrrol-4-ylmethyl)octyl]amino]methyl]-3,4,5-trihydroxyoxane-2-carboxylic acid

6-[[2-carbamoyl-4-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-7-yl]oxy]-5-[[[3,7-dimethyl-2-(2H-pyrrol-4-ylmethyl)octyl]amino]methyl]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 163141934) has the molecular formula C38H49N3O11 and a molecular weight of 723.82 g/mol. Its IUPAC name is 6-[[2-carbamoyl-4-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-7-yl]oxy]-5-[[[3,7-dimethyl-2-(2H-pyrrol-4-ylmethyl)octyl]amino]methyl]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[2-carbamoyl-4-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-7-yl]oxy]-5-[[[3,7-dimethyl-2-(2H-pyrrol-4-ylmethyl)octyl]amino]methyl]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 163141934
• Molecular Formula: C38H49N3O11
• Molecular Weight: 723.82 g/mol
• Exact Mass: 723.34
• IUPAC Name: 6-[[2-carbamoyl-4-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-7-yl]oxy]-5-[[[3,7-dimethyl-2-(2H-pyrrol-4-ylmethyl)octyl]amino]methyl]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: CC(C)CCCC(C)C(CNCC1(O)C(Oc2ccc3c(c2)OC(C(N)=O)C(c2ccc(O)cc2)=C3O)OC(C(=O)O)C(O)C1O)CC1=CCN=C1
• InChI: InChI=1S/C38H49N3O11/c1-20(2)5-4-6-21(3)24(15-22-13-14-40-17-22)18-41-19-38(49)34(45)31(44)33(36(47)48)52-37(38)50-26-11-12-27-28(16-26)51-32(35(39)46)29(30(27)43)23-7-9-25(42)10-8-23/h7-13,16-17,20-21,24,31-34,37,41-45,49H,4-6,14-15,18-19H2,1-3H3,(H2,39,46)(H,47,48)
• InChIKey: OAWHLKSJFQGYSC-UHFFFAOYSA-N
• XLogP: 2.78
• TPSA: 233.62 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	723.82
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[2-carbamoyl-4-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-7-yl]oxy]-5-[[[3,7-dimethyl-2-(2H-pyrrol-4-ylmethyl)octyl]amino]methyl]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of 6-[[2-carbamoyl-4-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-7-yl]oxy]-5-[[[3,7-dimethyl-2-(2H-pyrrol-4-ylmethyl)octyl]amino]methyl]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 163141934) is 6-[[2-carbamoyl-4-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-7-yl]oxy]-5-[[[3,7-dimethyl-2-(2H-pyrrol-4-ylmethyl)octyl]amino]methyl]-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for 6-[[2-carbamoyl-4-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-7-yl]oxy]-5-[[[3,7-dimethyl-2-(2H-pyrrol-4-ylmethyl)octyl]amino]methyl]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for 6-[[2-carbamoyl-4-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-7-yl]oxy]-5-[[[3,7-dimethyl-2-(2H-pyrrol-4-ylmethyl)octyl]amino]methyl]-3,4,5-trihydroxyoxane-2-carboxylic acid is CC(C)CCCC(C)C(CNCC1(O)C(Oc2ccc3c(c2)OC(C(N)=O)C(c2ccc(O)cc2)=C3O)OC(C(=O)O)C(O)C1O)CC1=CCN=C1.

What is the InChIKey of 6-[[2-carbamoyl-4-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-7-yl]oxy]-5-[[[3,7-dimethyl-2-(2H-pyrrol-4-ylmethyl)octyl]amino]methyl]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is OAWHLKSJFQGYSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H49N3O11/c1-20(2)5-4-6-21(3)24(15-22-13-14-40-17-22)18-41-19-38(49)34(45)31(44)33(36(47)48)52-37(38)50-26-11-12-27-28(16-26)51-32(35(39)46)29(30(27)43)23-7-9-25(42)10-8-23/h7-13,16-17,20-21,24,31-34,37,41-45,49H,4-6,14-15,18-19H2,1-3H3,(H2,39,46)(H,47,48).

What are the key properties of 6-[[2-carbamoyl-4-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-7-yl]oxy]-5-[[[3,7-dimethyl-2-(2H-pyrrol-4-ylmethyl)octyl]amino]methyl]-3,4,5-trihydroxyoxane-2-carboxylic acid?

6-[[2-carbamoyl-4-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-7-yl]oxy]-5-[[[3,7-dimethyl-2-(2H-pyrrol-4-ylmethyl)octyl]amino]methyl]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 723.82 g/mol, XLogP of 2.78, 16 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[2-carbamoyl-4-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-7-yl]oxy]-5-[[[3,7-dimethyl-2-(2H-pyrrol-4-ylmethyl)octyl]amino]methyl]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 163141934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).