3-[3-(5,9-dimethyl-4-oxo-2-phenyl-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl)propanoylamino]-2,4-dihydroxybenzoic acid

C30H31NO7 — CID 46830201

About 3-[3-(5,9-dimethyl-4-oxo-2-phenyl-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl)propanoylamino]-2,4-dihydroxybenzoic acid

3-[3-(5,9-dimethyl-4-oxo-2-phenyl-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl)propanoylamino]-2,4-dihydroxybenzoic acid (PubChem CID 46830201) has the molecular formula C30H31NO7 and a molecular weight of 517.58 g/mol. Its IUPAC name is 3-[3-(5,9-dimethyl-4-oxo-2-phenyl-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl)propanoylamino]-2,4-dihydroxybenzoic acid.

Molecular Properties

• Compound Name: 3-[3-(5,9-dimethyl-4-oxo-2-phenyl-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl)propanoylamino]-2,4-dihydroxybenzoic acid
• PubChem CID: 46830201
• Molecular Formula: C30H31NO7
• Molecular Weight: 517.58 g/mol
• Exact Mass: 517.21
• IUPAC Name: 3-[3-(5,9-dimethyl-4-oxo-2-phenyl-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl)propanoylamino]-2,4-dihydroxybenzoic acid
• SMILES: CC12CC34CC1CC(O2)C3C(C)(CCC(=O)Nc1c(O)ccc(C(=O)O)c1O)C(=O)C=C4c1ccccc1
• InChI: InChI=1S/C30H31NO7/c1-28(11-10-23(34)31-24-20(32)9-8-18(25(24)35)27(36)37)22(33)13-19(16-6-4-3-5-7-16)30-14-17-12-21(26(28)30)38-29(17,2)15-30/h3-9,13,17,21,26,32,35H,10-12,14-15H2,1-2H3,(H,31,34)(H,36,37)
• InChIKey: JVOUDHLDBHOVCL-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 133.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.58
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-(5,9-dimethyl-4-oxo-2-phenyl-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl)propanoylamino]-2,4-dihydroxybenzoic acid?

The IUPAC name of 3-[3-(5,9-dimethyl-4-oxo-2-phenyl-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl)propanoylamino]-2,4-dihydroxybenzoic acid (CID 46830201) is 3-[3-(5,9-dimethyl-4-oxo-2-phenyl-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl)propanoylamino]-2,4-dihydroxybenzoic acid.

What is the SMILES notation for 3-[3-(5,9-dimethyl-4-oxo-2-phenyl-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl)propanoylamino]-2,4-dihydroxybenzoic acid?

The canonical SMILES for 3-[3-(5,9-dimethyl-4-oxo-2-phenyl-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl)propanoylamino]-2,4-dihydroxybenzoic acid is CC12CC34CC1CC(O2)C3C(C)(CCC(=O)Nc1c(O)ccc(C(=O)O)c1O)C(=O)C=C4c1ccccc1.

What is the InChIKey of 3-[3-(5,9-dimethyl-4-oxo-2-phenyl-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl)propanoylamino]-2,4-dihydroxybenzoic acid?

The InChIKey is JVOUDHLDBHOVCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31NO7/c1-28(11-10-23(34)31-24-20(32)9-8-18(25(24)35)27(36)37)22(33)13-19(16-6-4-3-5-7-16)30-14-17-12-21(26(28)30)38-29(17,2)15-30/h3-9,13,17,21,26,32,35H,10-12,14-15H2,1-2H3,(H,31,34)(H,36,37).

What are the key properties of 3-[3-(5,9-dimethyl-4-oxo-2-phenyl-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl)propanoylamino]-2,4-dihydroxybenzoic acid?

3-[3-(5,9-dimethyl-4-oxo-2-phenyl-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl)propanoylamino]-2,4-dihydroxybenzoic acid has a molecular weight of 517.58 g/mol, XLogP of 4.76, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(5,9-dimethyl-4-oxo-2-phenyl-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl)propanoylamino]-2,4-dihydroxybenzoic acid is sourced from PubChem (CID 46830201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).