(6Z)-6-[(3-acetylphenyl)methylidene]-5,10,11,12a-tetrahydroxy-3-methyl-1,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide

C29H25NO8 — CID 118951990

About (6Z)-6-[(3-acetylphenyl)methylidene]-5,10,11,12a-tetrahydroxy-3-methyl-1,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide

(6Z)-6-[(3-acetylphenyl)methylidene]-5,10,11,12a-tetrahydroxy-3-methyl-1,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide (PubChem CID 118951990) has the molecular formula C29H25NO8 and a molecular weight of 515.52 g/mol. Its IUPAC name is (6Z)-6-[(3-acetylphenyl)methylidene]-5,10,11,12a-tetrahydroxy-3-methyl-1,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (6Z)-6-[(3-acetylphenyl)methylidene]-5,10,11,12a-tetrahydroxy-3-methyl-1,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
• PubChem CID: 118951990
• Molecular Formula: C29H25NO8
• Molecular Weight: 515.52 g/mol
• Exact Mass: 515.16
• IUPAC Name: (6Z)-6-[(3-acetylphenyl)methylidene]-5,10,11,12a-tetrahydroxy-3-methyl-1,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
• SMILES: CC(=O)c1cccc(/C=C2\c3cccc(O)c3C(O)=C3C(=O)C4(O)C(=O)C(C(N)=O)=C(C)CC4C(O)C32)c1
• InChI: InChI=1S/C29H25NO8/c1-12-9-18-24(33)22-17(11-14-5-3-6-15(10-14)13(2)31)16-7-4-8-19(32)21(16)25(34)23(22)27(36)29(18,38)26(35)20(12)28(30)37/h3-8,10-11,18,22,24,32-34,38H,9H2,1-2H3,(H2,30,37)/b17-11+
• InChIKey: JATAGQTXHSMKCV-GZTJUZNOSA-N
• XLogP: 2.10
• TPSA: 175.22 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.52
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6Z)-6-[(3-acetylphenyl)methylidene]-5,10,11,12a-tetrahydroxy-3-methyl-1,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide?

The IUPAC name of (6Z)-6-[(3-acetylphenyl)methylidene]-5,10,11,12a-tetrahydroxy-3-methyl-1,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide (CID 118951990) is (6Z)-6-[(3-acetylphenyl)methylidene]-5,10,11,12a-tetrahydroxy-3-methyl-1,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide.

What is the SMILES notation for (6Z)-6-[(3-acetylphenyl)methylidene]-5,10,11,12a-tetrahydroxy-3-methyl-1,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide?

The canonical SMILES for (6Z)-6-[(3-acetylphenyl)methylidene]-5,10,11,12a-tetrahydroxy-3-methyl-1,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide is CC(=O)c1cccc(/C=C2\c3cccc(O)c3C(O)=C3C(=O)C4(O)C(=O)C(C(N)=O)=C(C)CC4C(O)C32)c1.

What is the InChIKey of (6Z)-6-[(3-acetylphenyl)methylidene]-5,10,11,12a-tetrahydroxy-3-methyl-1,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide?

The InChIKey is JATAGQTXHSMKCV-GZTJUZNOSA-N. The full InChI is InChI=1S/C29H25NO8/c1-12-9-18-24(33)22-17(11-14-5-3-6-15(10-14)13(2)31)16-7-4-8-19(32)21(16)25(34)23(22)27(36)29(18,38)26(35)20(12)28(30)37/h3-8,10-11,18,22,24,32-34,38H,9H2,1-2H3,(H2,30,37)/b17-11+.

What are the key properties of (6Z)-6-[(3-acetylphenyl)methylidene]-5,10,11,12a-tetrahydroxy-3-methyl-1,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide?

(6Z)-6-[(3-acetylphenyl)methylidene]-5,10,11,12a-tetrahydroxy-3-methyl-1,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide has a molecular weight of 515.52 g/mol, XLogP of 2.10, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6Z)-6-[(3-acetylphenyl)methylidene]-5,10,11,12a-tetrahydroxy-3-methyl-1,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide is sourced from PubChem (CID 118951990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).