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

C32H33N3O8 — CID 163090791

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

6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[[3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)propyl]amino]ethylidene]dibenzofuran-1,3-dione (PubChem CID 163090791) has the molecular formula C32H33N3O8 and a molecular weight of 587.63 g/mol. Its IUPAC name is 6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[[3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)propyl]amino]ethylidene]dibenzofuran-1,3-dione.

Molecular Properties

• Compound Name: 6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[[3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)propyl]amino]ethylidene]dibenzofuran-1,3-dione
• PubChem CID: 163090791
• Molecular Formula: C32H33N3O8
• Molecular Weight: 587.63 g/mol
• Exact Mass: 587.23
• IUPAC Name: 6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[[3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)propyl]amino]ethylidene]dibenzofuran-1,3-dione
• SMILES: CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)NCCC(=O)N3CC4CC(C3)c3cccc(=O)n3C4)C(=O)C12C
• InChI: InChI=1S/C32H33N3O8/c1-15-28(40)26(17(3)36)30-27(29(15)41)32(4)22(43-30)11-21(37)25(31(32)42)16(2)33-9-8-23(38)34-12-18-10-19(14-34)20-6-5-7-24(39)35(20)13-18/h5-7,11,18-19,33,40-41H,8-10,12-14H2,1-4H3
• InChIKey: JNYHEGUSMKHBID-UHFFFAOYSA-N
• XLogP: 2.36
• TPSA: 155.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.63
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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-[[3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)propyl]amino]ethylidene]dibenzofuran-1,3-dione?

The IUPAC name of 6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[[3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)propyl]amino]ethylidene]dibenzofuran-1,3-dione (CID 163090791) is 6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[[3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)propyl]amino]ethylidene]dibenzofuran-1,3-dione.

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

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

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

The InChIKey is JNYHEGUSMKHBID-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N3O8/c1-15-28(40)26(17(3)36)30-27(29(15)41)32(4)22(43-30)11-21(37)25(31(32)42)16(2)33-9-8-23(38)34-12-18-10-19(14-34)20-6-5-7-24(39)35(20)13-18/h5-7,11,18-19,33,40-41H,8-10,12-14H2,1-4H3.

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

6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[[3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)propyl]amino]ethylidene]dibenzofuran-1,3-dione has a molecular weight of 587.63 g/mol, XLogP of 2.36, 5 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-[[3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)propyl]amino]ethylidene]dibenzofuran-1,3-dione is sourced from PubChem (CID 163090791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).