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

C30H30N2O9 — CID 123586531

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

6-[(3-acetylphenyl)methyl]-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 123586531) has the molecular formula C30H30N2O9 and a molecular weight of 562.58 g/mol. Its IUPAC name is 6-[(3-acetylphenyl)methyl]-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: 6-[(3-acetylphenyl)methyl]-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 123586531
• Molecular Formula: C30H30N2O9
• Molecular Weight: 562.58 g/mol
• Exact Mass: 562.20
• IUPAC Name: 6-[(3-acetylphenyl)methyl]-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: CC(=O)c1cccc(CC2c3cccc(O)c3C(=O)C3C(=O)C4(O)C(=O)C(C(N)=O)C(=O)C(N(C)C)C4C(O)C32)c1
• InChI: InChI=1S/C30H30N2O9/c1-12(33)14-7-4-6-13(10-14)11-16-15-8-5-9-17(34)18(15)24(35)20-19(16)25(36)22-23(32(2)3)26(37)21(29(31)40)28(39)30(22,41)27(20)38/h4-10,16,19-23,25,34,36,41H,11H2,1-3H3,(H2,31,40)
• InChIKey: YVGWPAYREIUZPI-UHFFFAOYSA-N
• XLogP: -0.18
• TPSA: 192.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.58
LogP ≤ 5	-0.18
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 6-[(3-acetylphenyl)methyl]-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The IUPAC name of 6-[(3-acetylphenyl)methyl]-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 123586531) is 6-[(3-acetylphenyl)methyl]-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

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

The canonical SMILES for 6-[(3-acetylphenyl)methyl]-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CC(=O)c1cccc(CC2c3cccc(O)c3C(=O)C3C(=O)C4(O)C(=O)C(C(N)=O)C(=O)C(N(C)C)C4C(O)C32)c1.

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

The InChIKey is YVGWPAYREIUZPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O9/c1-12(33)14-7-4-6-13(10-14)11-16-15-8-5-9-17(34)18(15)24(35)20-19(16)25(36)22-23(32(2)3)26(37)21(29(31)40)28(39)30(22,41)27(20)38/h4-10,16,19-23,25,34,36,41H,11H2,1-3H3,(H2,31,40).

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

6-[(3-acetylphenyl)methyl]-4-(dimethylamino)-5,10,12a-trihydroxy-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 -0.18, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3-acetylphenyl)methyl]-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 123586531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).