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

C34H41N3O8 — CID 123510135

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

9-(5-anilino-2-methylpentan-2-yl)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 123510135) has the molecular formula C34H41N3O8 and a molecular weight of 619.72 g/mol. Its IUPAC name is 9-(5-anilino-2-methylpentan-2-yl)-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-(5-anilino-2-methylpentan-2-yl)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 123510135
• Molecular Formula: C34H41N3O8
• Molecular Weight: 619.72 g/mol
• Exact Mass: 619.29
• IUPAC Name: 9-(5-anilino-2-methylpentan-2-yl)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: CC1c2ccc(C(C)(C)CCCNc3ccccc3)c(O)c2C(=O)C2C(=O)C3(O)C(=O)C(C(N)=O)C(=O)C(N(C)C)C3C(O)C21
• InChI: InChI=1S/C34H41N3O8/c1-16-18-12-13-19(33(2,3)14-9-15-36-17-10-7-6-8-11-17)26(38)21(18)27(39)22-20(16)28(40)24-25(37(4)5)29(41)23(32(35)44)31(43)34(24,45)30(22)42/h6-8,10-13,16,20,22-25,28,36,38,40,45H,9,14-15H2,1-5H3,(H2,35,44)
• InChIKey: FVJKUVSRLKITSF-UHFFFAOYSA-N
• XLogP: 1.57
• TPSA: 187.33 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.72
LogP ≤ 5	1.57
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-(5-anilino-2-methylpentan-2-yl)-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-(5-anilino-2-methylpentan-2-yl)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 123510135) is 9-(5-anilino-2-methylpentan-2-yl)-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-(5-anilino-2-methylpentan-2-yl)-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-(5-anilino-2-methylpentan-2-yl)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CC1c2ccc(C(C)(C)CCCNc3ccccc3)c(O)c2C(=O)C2C(=O)C3(O)C(=O)C(C(N)=O)C(=O)C(N(C)C)C3C(O)C21.

What is the InChIKey of 9-(5-anilino-2-methylpentan-2-yl)-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 FVJKUVSRLKITSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N3O8/c1-16-18-12-13-19(33(2,3)14-9-15-36-17-10-7-6-8-11-17)26(38)21(18)27(39)22-20(16)28(40)24-25(37(4)5)29(41)23(32(35)44)31(43)34(24,45)30(22)42/h6-8,10-13,16,20,22-25,28,36,38,40,45H,9,14-15H2,1-5H3,(H2,35,44).

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

9-(5-anilino-2-methylpentan-2-yl)-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 619.72 g/mol, XLogP of 1.57, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(5-anilino-2-methylpentan-2-yl)-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 123510135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).