6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[[4-oxo-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)butyl]amino]ethylidene]dibenzofuran-1,3-dione

C33H35N3O8 — CID 163090529

About 6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[[4-oxo-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)butyl]amino]ethylidene]dibenzofuran-1,3-dione

6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[[4-oxo-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)butyl]amino]ethylidene]dibenzofuran-1,3-dione (PubChem CID 163090529) has the molecular formula C33H35N3O8 and a molecular weight of 601.66 g/mol. Its IUPAC name is 6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[[4-oxo-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)butyl]amino]ethylidene]dibenzofuran-1,3-dione.

Molecular Properties

• Compound Name: 6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[[4-oxo-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)butyl]amino]ethylidene]dibenzofuran-1,3-dione
• PubChem CID: 163090529
• Molecular Formula: C33H35N3O8
• Molecular Weight: 601.66 g/mol
• Exact Mass: 601.24
• IUPAC Name: 6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[[4-oxo-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)butyl]amino]ethylidene]dibenzofuran-1,3-dione
• SMILES: CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)NCCCC(=O)N3CC4CC(C3)c3cccc(=O)n3C4)C(=O)C12C
• InChI: InChI=1S/C33H35N3O8/c1-16-29(41)27(18(3)37)31-28(30(16)42)33(4)23(44-31)12-22(38)26(32(33)43)17(2)34-10-6-9-24(39)35-13-19-11-20(15-35)21-7-5-8-25(40)36(21)14-19/h5,7-8,12,19-20,34,41-42H,6,9-11,13-15H2,1-4H3
• InChIKey: GZPQCQIMBUUENJ-UHFFFAOYSA-N
• XLogP: 2.75
• TPSA: 155.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.66
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[[4-oxo-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)butyl]amino]ethylidene]dibenzofuran-1,3-dione?

The IUPAC name of 6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[[4-oxo-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)butyl]amino]ethylidene]dibenzofuran-1,3-dione (CID 163090529) is 6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[[4-oxo-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)butyl]amino]ethylidene]dibenzofuran-1,3-dione.

What is the SMILES notation for 6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[[4-oxo-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)butyl]amino]ethylidene]dibenzofuran-1,3-dione?

The canonical SMILES for 6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[[4-oxo-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)butyl]amino]ethylidene]dibenzofuran-1,3-dione is CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)NCCCC(=O)N3CC4CC(C3)c3cccc(=O)n3C4)C(=O)C12C.

What is the InChIKey of 6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[[4-oxo-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)butyl]amino]ethylidene]dibenzofuran-1,3-dione?

The InChIKey is GZPQCQIMBUUENJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N3O8/c1-16-29(41)27(18(3)37)31-28(30(16)42)33(4)23(44-31)12-22(38)26(32(33)43)17(2)34-10-6-9-24(39)35-13-19-11-20(15-35)21-7-5-8-25(40)36(21)14-19/h5,7-8,12,19-20,34,41-42H,6,9-11,13-15H2,1-4H3.

What are the key properties of 6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[[4-oxo-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)butyl]amino]ethylidene]dibenzofuran-1,3-dione?

6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[[4-oxo-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)butyl]amino]ethylidene]dibenzofuran-1,3-dione has a molecular weight of 601.66 g/mol, XLogP of 2.75, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[[4-oxo-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)butyl]amino]ethylidene]dibenzofuran-1,3-dione is sourced from PubChem (CID 163090529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).