9-(benzamidomethyl)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C28H26N2O9 — CID 54722939

About 9-(benzamidomethyl)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

9-(benzamidomethyl)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 54722939) has the molecular formula C28H26N2O9 and a molecular weight of 534.52 g/mol. Its IUPAC name is 9-(benzamidomethyl)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: 9-(benzamidomethyl)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 54722939
• Molecular Formula: C28H26N2O9
• Molecular Weight: 534.52 g/mol
• Exact Mass: 534.16
• IUPAC Name: 9-(benzamidomethyl)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CC1c2ccc(CNC(=O)c3ccccc3)c(O)c2C(O)=C2C(=O)C3(O)C(O)=C(C(N)=O)C(=O)CC3C(O)C21
• InChI: InChI=1S/C28H26N2O9/c1-11-14-8-7-13(10-30-27(38)12-5-3-2-4-6-12)21(32)18(14)23(34)20-17(11)22(33)15-9-16(31)19(26(29)37)24(35)28(15,39)25(20)36/h2-8,11,15,17,22,32-35,39H,9-10H2,1H3,(H2,29,37)(H,30,38)
• InChIKey: RTKXJCLQHKHNSS-UHFFFAOYSA-N
• XLogP: 0.89
• TPSA: 207.48 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.52
LogP ≤ 5	0.89
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-(benzamidomethyl)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of 9-(benzamidomethyl)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 54722939) is 9-(benzamidomethyl)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for 9-(benzamidomethyl)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for 9-(benzamidomethyl)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CC1c2ccc(CNC(=O)c3ccccc3)c(O)c2C(O)=C2C(=O)C3(O)C(O)=C(C(N)=O)C(=O)CC3C(O)C21.

What is the InChIKey of 9-(benzamidomethyl)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is RTKXJCLQHKHNSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O9/c1-11-14-8-7-13(10-30-27(38)12-5-3-2-4-6-12)21(32)18(14)23(34)20-17(11)22(33)15-9-16(31)19(26(29)37)24(35)28(15,39)25(20)36/h2-8,11,15,17,22,32-35,39H,9-10H2,1H3,(H2,29,37)(H,30,38).

What are the key properties of 9-(benzamidomethyl)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

9-(benzamidomethyl)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 534.52 g/mol, XLogP of 0.89, 4 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(benzamidomethyl)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 54722939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).