(6Z)-2-acetyl-5,10,12a-trihydroxy-6-[(4-methoxyphenyl)methylidene]-3-methyl-4a,5,5a,11a-tetrahydro-4H-tetracene-1,11,12-trione

C29H26O8 — CID 123549363

About (6Z)-2-acetyl-5,10,12a-trihydroxy-6-[(4-methoxyphenyl)methylidene]-3-methyl-4a,5,5a,11a-tetrahydro-4H-tetracene-1,11,12-trione

(6Z)-2-acetyl-5,10,12a-trihydroxy-6-[(4-methoxyphenyl)methylidene]-3-methyl-4a,5,5a,11a-tetrahydro-4H-tetracene-1,11,12-trione (PubChem CID 123549363) has the molecular formula C29H26O8 and a molecular weight of 502.52 g/mol. Its IUPAC name is (6Z)-2-acetyl-5,10,12a-trihydroxy-6-[(4-methoxyphenyl)methylidene]-3-methyl-4a,5,5a,11a-tetrahydro-4H-tetracene-1,11,12-trione.

Molecular Properties

• Compound Name: (6Z)-2-acetyl-5,10,12a-trihydroxy-6-[(4-methoxyphenyl)methylidene]-3-methyl-4a,5,5a,11a-tetrahydro-4H-tetracene-1,11,12-trione
• PubChem CID: 123549363
• Molecular Formula: C29H26O8
• Molecular Weight: 502.52 g/mol
• Exact Mass: 502.16
• IUPAC Name: (6Z)-2-acetyl-5,10,12a-trihydroxy-6-[(4-methoxyphenyl)methylidene]-3-methyl-4a,5,5a,11a-tetrahydro-4H-tetracene-1,11,12-trione
• SMILES: COc1ccc(/C=C2\c3cccc(O)c3C(=O)C3C(=O)C4(O)C(=O)C(C(C)=O)=C(C)CC4C(O)C23)cc1
• InChI: InChI=1S/C29H26O8/c1-13-11-19-25(32)23-18(12-15-7-9-16(37-3)10-8-15)17-5-4-6-20(31)22(17)26(33)24(23)28(35)29(19,36)27(34)21(13)14(2)30/h4-10,12,19,23-25,31-32,36H,11H2,1-3H3/b18-12+
• InChIKey: HDUSBDCJWZLQPA-LDADJPATSA-N
• XLogP: 2.54
• TPSA: 138.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.52
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	3
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)-2-acetyl-5,10,12a-trihydroxy-6-[(4-methoxyphenyl)methylidene]-3-methyl-4a,5,5a,11a-tetrahydro-4H-tetracene-1,11,12-trione?

The IUPAC name of (6Z)-2-acetyl-5,10,12a-trihydroxy-6-[(4-methoxyphenyl)methylidene]-3-methyl-4a,5,5a,11a-tetrahydro-4H-tetracene-1,11,12-trione (CID 123549363) is (6Z)-2-acetyl-5,10,12a-trihydroxy-6-[(4-methoxyphenyl)methylidene]-3-methyl-4a,5,5a,11a-tetrahydro-4H-tetracene-1,11,12-trione.

What is the SMILES notation for (6Z)-2-acetyl-5,10,12a-trihydroxy-6-[(4-methoxyphenyl)methylidene]-3-methyl-4a,5,5a,11a-tetrahydro-4H-tetracene-1,11,12-trione?

The canonical SMILES for (6Z)-2-acetyl-5,10,12a-trihydroxy-6-[(4-methoxyphenyl)methylidene]-3-methyl-4a,5,5a,11a-tetrahydro-4H-tetracene-1,11,12-trione is COc1ccc(/C=C2\c3cccc(O)c3C(=O)C3C(=O)C4(O)C(=O)C(C(C)=O)=C(C)CC4C(O)C23)cc1.

What is the InChIKey of (6Z)-2-acetyl-5,10,12a-trihydroxy-6-[(4-methoxyphenyl)methylidene]-3-methyl-4a,5,5a,11a-tetrahydro-4H-tetracene-1,11,12-trione?

The InChIKey is HDUSBDCJWZLQPA-LDADJPATSA-N. The full InChI is InChI=1S/C29H26O8/c1-13-11-19-25(32)23-18(12-15-7-9-16(37-3)10-8-15)17-5-4-6-20(31)22(17)26(33)24(23)28(35)29(19,36)27(34)21(13)14(2)30/h4-10,12,19,23-25,31-32,36H,11H2,1-3H3/b18-12+.

What are the key properties of (6Z)-2-acetyl-5,10,12a-trihydroxy-6-[(4-methoxyphenyl)methylidene]-3-methyl-4a,5,5a,11a-tetrahydro-4H-tetracene-1,11,12-trione?

(6Z)-2-acetyl-5,10,12a-trihydroxy-6-[(4-methoxyphenyl)methylidene]-3-methyl-4a,5,5a,11a-tetrahydro-4H-tetracene-1,11,12-trione has a molecular weight of 502.52 g/mol, XLogP of 2.54, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6Z)-2-acetyl-5,10,12a-trihydroxy-6-[(4-methoxyphenyl)methylidene]-3-methyl-4a,5,5a,11a-tetrahydro-4H-tetracene-1,11,12-trione is sourced from PubChem (CID 123549363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).