(4S,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-(3-methylphenyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C28H28N2O7 — CID 90999071

About (4S,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-(3-methylphenyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4S,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-(3-methylphenyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 90999071) has the molecular formula C28H28N2O7 and a molecular weight of 504.54 g/mol. Its IUPAC name is (4S,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-(3-methylphenyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-(3-methylphenyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 90999071
• Molecular Formula: C28H28N2O7
• Molecular Weight: 504.54 g/mol
• Exact Mass: 504.19
• IUPAC Name: (4S,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-(3-methylphenyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: Cc1cccc(-c2ccc(O)c3c2CC2CC4[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]4(O)C(=O)C2C3=O)c1
• InChI: InChI=1S/C28H28N2O7/c1-12-5-4-6-13(9-12)15-7-8-18(31)20-16(15)10-14-11-17-22(30(2)3)24(33)21(27(29)36)26(35)28(17,37)25(34)19(14)23(20)32/h4-9,14,17,19,21-22,31,37H,10-11H2,1-3H3,(H2,29,36)/t14?,17?,19?,21?,22-,28-/m0/s1
• InChIKey: DXABBLILFLZDJN-WLAOMPDBSA-N
• XLogP: 0.84
• TPSA: 155.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.54
LogP ≤ 5	0.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-(3-methylphenyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The IUPAC name of (4S,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-(3-methylphenyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 90999071) is (4S,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-(3-methylphenyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

What is the SMILES notation for (4S,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-(3-methylphenyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The canonical SMILES for (4S,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-(3-methylphenyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is Cc1cccc(-c2ccc(O)c3c2CC2CC4[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]4(O)C(=O)C2C3=O)c1.

What is the InChIKey of (4S,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-(3-methylphenyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The InChIKey is DXABBLILFLZDJN-WLAOMPDBSA-N. The full InChI is InChI=1S/C28H28N2O7/c1-12-5-4-6-13(9-12)15-7-8-18(31)20-16(15)10-14-11-17-22(30(2)3)24(33)21(27(29)36)26(35)28(17,37)25(34)19(14)23(20)32/h4-9,14,17,19,21-22,31,37H,10-11H2,1-3H3,(H2,29,36)/t14?,17?,19?,21?,22-,28-/m0/s1.

What are the key properties of (4S,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-(3-methylphenyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

(4S,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-(3-methylphenyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 504.54 g/mol, XLogP of 0.84, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-(3-methylphenyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 90999071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).