4-hydroxy-N-[1-hydroxy-5-methoxy-3-oxo-6-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-4H-naphthalen-2-yl]-3-(3-methylbut-2-enyl)benzamide

C29H33NO10 — CID 20776738

About 4-hydroxy-N-[1-hydroxy-5-methoxy-3-oxo-6-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-4H-naphthalen-2-yl]-3-(3-methylbut-2-enyl)benzamide

4-hydroxy-N-[1-hydroxy-5-methoxy-3-oxo-6-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-4H-naphthalen-2-yl]-3-(3-methylbut-2-enyl)benzamide (PubChem CID 20776738) has the molecular formula C29H33NO10 and a molecular weight of 555.58 g/mol. Its IUPAC name is 4-hydroxy-N-[1-hydroxy-5-methoxy-3-oxo-6-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-4H-naphthalen-2-yl]-3-(3-methylbut-2-enyl)benzamide.

Molecular Properties

• Compound Name: 4-hydroxy-N-[1-hydroxy-5-methoxy-3-oxo-6-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-4H-naphthalen-2-yl]-3-(3-methylbut-2-enyl)benzamide
• PubChem CID: 20776738
• Molecular Formula: C29H33NO10
• Molecular Weight: 555.58 g/mol
• Exact Mass: 555.21
• IUPAC Name: 4-hydroxy-N-[1-hydroxy-5-methoxy-3-oxo-6-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-4H-naphthalen-2-yl]-3-(3-methylbut-2-enyl)benzamide
• SMILES: COc1c(OC2OC(C)C(O)C(O)C2O)ccc2c1CC(=O)C(NC(=O)c1ccc(O)c(CC=C(C)C)c1)=C2O
• InChI: InChI=1S/C29H33NO10/c1-13(2)5-6-15-11-16(7-9-19(15)31)28(37)30-22-20(32)12-18-17(24(22)34)8-10-21(27(18)38-4)40-29-26(36)25(35)23(33)14(3)39-29/h5,7-11,14,23,25-26,29,31,33-36H,6,12H2,1-4H3,(H,30,37)
• InChIKey: RPYVPKGDJUQHIF-UHFFFAOYSA-N
• XLogP: 1.90
• TPSA: 175.01 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.58
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-N-[1-hydroxy-5-methoxy-3-oxo-6-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-4H-naphthalen-2-yl]-3-(3-methylbut-2-enyl)benzamide?

The IUPAC name of 4-hydroxy-N-[1-hydroxy-5-methoxy-3-oxo-6-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-4H-naphthalen-2-yl]-3-(3-methylbut-2-enyl)benzamide (CID 20776738) is 4-hydroxy-N-[1-hydroxy-5-methoxy-3-oxo-6-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-4H-naphthalen-2-yl]-3-(3-methylbut-2-enyl)benzamide.

What is the SMILES notation for 4-hydroxy-N-[1-hydroxy-5-methoxy-3-oxo-6-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-4H-naphthalen-2-yl]-3-(3-methylbut-2-enyl)benzamide?

The canonical SMILES for 4-hydroxy-N-[1-hydroxy-5-methoxy-3-oxo-6-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-4H-naphthalen-2-yl]-3-(3-methylbut-2-enyl)benzamide is COc1c(OC2OC(C)C(O)C(O)C2O)ccc2c1CC(=O)C(NC(=O)c1ccc(O)c(CC=C(C)C)c1)=C2O.

What is the InChIKey of 4-hydroxy-N-[1-hydroxy-5-methoxy-3-oxo-6-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-4H-naphthalen-2-yl]-3-(3-methylbut-2-enyl)benzamide?

The InChIKey is RPYVPKGDJUQHIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO10/c1-13(2)5-6-15-11-16(7-9-19(15)31)28(37)30-22-20(32)12-18-17(24(22)34)8-10-21(27(18)38-4)40-29-26(36)25(35)23(33)14(3)39-29/h5,7-11,14,23,25-26,29,31,33-36H,6,12H2,1-4H3,(H,30,37).

What are the key properties of 4-hydroxy-N-[1-hydroxy-5-methoxy-3-oxo-6-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-4H-naphthalen-2-yl]-3-(3-methylbut-2-enyl)benzamide?

4-hydroxy-N-[1-hydroxy-5-methoxy-3-oxo-6-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-4H-naphthalen-2-yl]-3-(3-methylbut-2-enyl)benzamide has a molecular weight of 555.58 g/mol, XLogP of 1.90, 7 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-N-[1-hydroxy-5-methoxy-3-oxo-6-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-4H-naphthalen-2-yl]-3-(3-methylbut-2-enyl)benzamide is sourced from PubChem (CID 20776738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).