9-(4-acetylphenyl)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C30H30N2O9 — CID 123727375

About 9-(4-acetylphenyl)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

9-(4-acetylphenyl)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 123727375) has the molecular formula C30H30N2O9 and a molecular weight of 562.58 g/mol. Its IUPAC name is 9-(4-acetylphenyl)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: 9-(4-acetylphenyl)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 123727375
• Molecular Formula: C30H30N2O9
• Molecular Weight: 562.58 g/mol
• Exact Mass: 562.20
• IUPAC Name: 9-(4-acetylphenyl)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: CC(=O)c1ccc(-c2ccc3c(c2O)C(=O)C2C(=O)C4(O)C(=O)C(C(N)=O)C(=O)C(N(C)C)C4C(O)C2C3C)cc1
• InChI: InChI=1S/C30H30N2O9/c1-11-15-9-10-16(14-7-5-13(6-8-14)12(2)33)23(34)18(15)24(35)19-17(11)25(36)21-22(32(3)4)26(37)20(29(31)40)28(39)30(21,41)27(19)38/h5-11,17,19-22,25,34,36,41H,1-4H3,(H2,31,40)
• InChIKey: GGCMDGOAFDOMIM-UHFFFAOYSA-N
• XLogP: 0.27
• TPSA: 192.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.58
LogP ≤ 5	0.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-(4-acetylphenyl)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The IUPAC name of 9-(4-acetylphenyl)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 123727375) is 9-(4-acetylphenyl)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

What is the SMILES notation for 9-(4-acetylphenyl)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The canonical SMILES for 9-(4-acetylphenyl)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CC(=O)c1ccc(-c2ccc3c(c2O)C(=O)C2C(=O)C4(O)C(=O)C(C(N)=O)C(=O)C(N(C)C)C4C(O)C2C3C)cc1.

What is the InChIKey of 9-(4-acetylphenyl)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The InChIKey is GGCMDGOAFDOMIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O9/c1-11-15-9-10-16(14-7-5-13(6-8-14)12(2)33)23(34)18(15)24(35)19-17(11)25(36)21-22(32(3)4)26(37)20(29(31)40)28(39)30(21,41)27(19)38/h5-11,17,19-22,25,34,36,41H,1-4H3,(H2,31,40).

What are the key properties of 9-(4-acetylphenyl)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

9-(4-acetylphenyl)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 562.58 g/mol, XLogP of 0.27, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4-acetylphenyl)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 123727375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).