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

C27H23NO8 — CID 58647819

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

(6Z)-1,5,10,11,12a-pentahydroxy-6-[(4-methylphenyl)methylidene]-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide (PubChem CID 58647819) has the molecular formula C27H23NO8 and a molecular weight of 489.48 g/mol. Its IUPAC name is (6Z)-1,5,10,11,12a-pentahydroxy-6-[(4-methylphenyl)methylidene]-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (6Z)-1,5,10,11,12a-pentahydroxy-6-[(4-methylphenyl)methylidene]-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
• PubChem CID: 58647819
• Molecular Formula: C27H23NO8
• Molecular Weight: 489.48 g/mol
• Exact Mass: 489.14
• IUPAC Name: (6Z)-1,5,10,11,12a-pentahydroxy-6-[(4-methylphenyl)methylidene]-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
• SMILES: Cc1ccc(/C=C2\c3cccc(O)c3C(O)=C3C(=O)C4(O)C(O)=C(C(N)=O)C(=O)CC4C(O)C32)cc1
• InChI: InChI=1S/C27H23NO8/c1-11-5-7-12(8-6-11)9-14-13-3-2-4-16(29)18(13)23(32)21-19(14)22(31)15-10-17(30)20(26(28)35)24(33)27(15,36)25(21)34/h2-9,15,19,22,29,31-33,36H,10H2,1H3,(H2,28,35)/b14-9+
• InChIKey: YVKWSAIZNBDGSQ-NTEUORMPSA-N
• XLogP: 1.70
• TPSA: 178.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.48
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (6Z)-1,5,10,11,12a-pentahydroxy-6-[(4-methylphenyl)methylidene]-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide (CID 58647819) is (6Z)-1,5,10,11,12a-pentahydroxy-6-[(4-methylphenyl)methylidene]-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide.

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

The canonical SMILES for (6Z)-1,5,10,11,12a-pentahydroxy-6-[(4-methylphenyl)methylidene]-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide is Cc1ccc(/C=C2\c3cccc(O)c3C(O)=C3C(=O)C4(O)C(O)=C(C(N)=O)C(=O)CC4C(O)C32)cc1.

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

The InChIKey is YVKWSAIZNBDGSQ-NTEUORMPSA-N. The full InChI is InChI=1S/C27H23NO8/c1-11-5-7-12(8-6-11)9-14-13-3-2-4-16(29)18(13)23(32)21-19(14)22(31)15-10-17(30)20(26(28)35)24(33)27(15,36)25(21)34/h2-9,15,19,22,29,31-33,36H,10H2,1H3,(H2,28,35)/b14-9+.

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

(6Z)-1,5,10,11,12a-pentahydroxy-6-[(4-methylphenyl)methylidene]-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide has a molecular weight of 489.48 g/mol, XLogP of 1.70, 2 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6Z)-1,5,10,11,12a-pentahydroxy-6-[(4-methylphenyl)methylidene]-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide is sourced from PubChem (CID 58647819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).