6-[[2-carbamoyl-4-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-7-yl]oxy]-3,4,5-trihydroxy-5-[hydroxy-[[3-methyl-6-phenyl-2-(2H-pyrrol-4-ylmethyl)hex-5-enyl]amino]methyl]oxane-2-carboxylic acid

C41H45N3O12 — CID 163158059

About 6-[[2-carbamoyl-4-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-7-yl]oxy]-3,4,5-trihydroxy-5-[hydroxy-[[3-methyl-6-phenyl-2-(2H-pyrrol-4-ylmethyl)hex-5-enyl]amino]methyl]oxane-2-carboxylic acid

6-[[2-carbamoyl-4-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-7-yl]oxy]-3,4,5-trihydroxy-5-[hydroxy-[[3-methyl-6-phenyl-2-(2H-pyrrol-4-ylmethyl)hex-5-enyl]amino]methyl]oxane-2-carboxylic acid (PubChem CID 163158059) has the molecular formula C41H45N3O12 and a molecular weight of 771.82 g/mol. Its IUPAC name is 6-[[2-carbamoyl-4-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-7-yl]oxy]-3,4,5-trihydroxy-5-[hydroxy-[[3-methyl-6-phenyl-2-(2H-pyrrol-4-ylmethyl)hex-5-enyl]amino]methyl]oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[2-carbamoyl-4-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-7-yl]oxy]-3,4,5-trihydroxy-5-[hydroxy-[[3-methyl-6-phenyl-2-(2H-pyrrol-4-ylmethyl)hex-5-enyl]amino]methyl]oxane-2-carboxylic acid
• PubChem CID: 163158059
• Molecular Formula: C41H45N3O12
• Molecular Weight: 771.82 g/mol
• Exact Mass: 771.30
• IUPAC Name: 6-[[2-carbamoyl-4-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-7-yl]oxy]-3,4,5-trihydroxy-5-[hydroxy-[[3-methyl-6-phenyl-2-(2H-pyrrol-4-ylmethyl)hex-5-enyl]amino]methyl]oxane-2-carboxylic acid
• SMILES: CC(CC=Cc1ccccc1)C(CNC(O)C1(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/C41H45N3O12/c1-22(6-5-9-23-7-3-2-4-8-23)26(18-24-16-17-43-20-24)21-44-39(52)41(53)36(48)33(47)35(38(50)51)56-40(41)54-28-14-15-29-30(19-28)55-34(37(42)49)31(32(29)46)25-10-12-27(45)13-11-25/h2-5,7-16,19-20,22,26,33-36,39-40,44-48,52-53H,6,17-18,21H2,1H3,(H2,42,49)(H,50,51)
• InChIKey: DSJUXKXSHQCWFP-UHFFFAOYSA-N
• XLogP: 2.37
• TPSA: 253.85 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	771.82
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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]-3,4,5-trihydroxy-5-[hydroxy-[[3-methyl-6-phenyl-2-(2H-pyrrol-4-ylmethyl)hex-5-enyl]amino]methyl]oxane-2-carboxylic acid?

The IUPAC name of 6-[[2-carbamoyl-4-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-7-yl]oxy]-3,4,5-trihydroxy-5-[hydroxy-[[3-methyl-6-phenyl-2-(2H-pyrrol-4-ylmethyl)hex-5-enyl]amino]methyl]oxane-2-carboxylic acid (CID 163158059) is 6-[[2-carbamoyl-4-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-7-yl]oxy]-3,4,5-trihydroxy-5-[hydroxy-[[3-methyl-6-phenyl-2-(2H-pyrrol-4-ylmethyl)hex-5-enyl]amino]methyl]oxane-2-carboxylic acid.

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

The canonical SMILES for 6-[[2-carbamoyl-4-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-7-yl]oxy]-3,4,5-trihydroxy-5-[hydroxy-[[3-methyl-6-phenyl-2-(2H-pyrrol-4-ylmethyl)hex-5-enyl]amino]methyl]oxane-2-carboxylic acid is CC(CC=Cc1ccccc1)C(CNC(O)C1(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]-3,4,5-trihydroxy-5-[hydroxy-[[3-methyl-6-phenyl-2-(2H-pyrrol-4-ylmethyl)hex-5-enyl]amino]methyl]oxane-2-carboxylic acid?

The InChIKey is DSJUXKXSHQCWFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H45N3O12/c1-22(6-5-9-23-7-3-2-4-8-23)26(18-24-16-17-43-20-24)21-44-39(52)41(53)36(48)33(47)35(38(50)51)56-40(41)54-28-14-15-29-30(19-28)55-34(37(42)49)31(32(29)46)25-10-12-27(45)13-11-25/h2-5,7-16,19-20,22,26,33-36,39-40,44-48,52-53H,6,17-18,21H2,1H3,(H2,42,49)(H,50,51).

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

6-[[2-carbamoyl-4-hydroxy-3-(4-hydroxyphenyl)-2H-chromen-7-yl]oxy]-3,4,5-trihydroxy-5-[hydroxy-[[3-methyl-6-phenyl-2-(2H-pyrrol-4-ylmethyl)hex-5-enyl]amino]methyl]oxane-2-carboxylic acid has a molecular weight of 771.82 g/mol, XLogP of 2.37, 15 rotatable bonds, 9 hydrogen bond donors, and 13 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]-3,4,5-trihydroxy-5-[hydroxy-[[3-methyl-6-phenyl-2-(2H-pyrrol-4-ylmethyl)hex-5-enyl]amino]methyl]oxane-2-carboxylic acid is sourced from PubChem (CID 163158059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).