(4S,12aS)-4,7-bis(dimethylamino)-9-(3,5-dimethylphenyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C31H35N3O7 — CID 91133781

About (4S,12aS)-4,7-bis(dimethylamino)-9-(3,5-dimethylphenyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4S,12aS)-4,7-bis(dimethylamino)-9-(3,5-dimethylphenyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 91133781) has the molecular formula C31H35N3O7 and a molecular weight of 561.64 g/mol. Its IUPAC name is (4S,12aS)-4,7-bis(dimethylamino)-9-(3,5-dimethylphenyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,12aS)-4,7-bis(dimethylamino)-9-(3,5-dimethylphenyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 91133781
• Molecular Formula: C31H35N3O7
• Molecular Weight: 561.64 g/mol
• Exact Mass: 561.25
• IUPAC Name: (4S,12aS)-4,7-bis(dimethylamino)-9-(3,5-dimethylphenyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: Cc1cc(C)cc(-c2cc(N(C)C)c3c(c2O)C(=O)C2C(=O)[C@]4(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)C4CC2C3)c1
• InChI: InChI=1S/C31H35N3O7/c1-13-7-14(2)9-15(8-13)17-12-20(33(3)4)18-10-16-11-19-24(34(5)6)27(37)23(30(32)40)29(39)31(19,41)28(38)21(16)26(36)22(18)25(17)35/h7-9,12,16,19,21,23-24,35,41H,10-11H2,1-6H3,(H2,32,40)/t16?,19?,21?,23?,24-,31-/m0/s1
• InChIKey: RXIIOGOJHZRHTE-HBEGXWFSSA-N
• XLogP: 1.22
• TPSA: 158.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.64
LogP ≤ 5	1.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,12aS)-4,7-bis(dimethylamino)-9-(3,5-dimethylphenyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The IUPAC name of (4S,12aS)-4,7-bis(dimethylamino)-9-(3,5-dimethylphenyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 91133781) is (4S,12aS)-4,7-bis(dimethylamino)-9-(3,5-dimethylphenyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

What is the SMILES notation for (4S,12aS)-4,7-bis(dimethylamino)-9-(3,5-dimethylphenyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The canonical SMILES for (4S,12aS)-4,7-bis(dimethylamino)-9-(3,5-dimethylphenyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is Cc1cc(C)cc(-c2cc(N(C)C)c3c(c2O)C(=O)C2C(=O)[C@]4(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)C4CC2C3)c1.

What is the InChIKey of (4S,12aS)-4,7-bis(dimethylamino)-9-(3,5-dimethylphenyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The InChIKey is RXIIOGOJHZRHTE-HBEGXWFSSA-N. The full InChI is InChI=1S/C31H35N3O7/c1-13-7-14(2)9-15(8-13)17-12-20(33(3)4)18-10-16-11-19-24(34(5)6)27(37)23(30(32)40)29(39)31(19,41)28(38)21(16)26(36)22(18)25(17)35/h7-9,12,16,19,21,23-24,35,41H,10-11H2,1-6H3,(H2,32,40)/t16?,19?,21?,23?,24-,31-/m0/s1.

What are the key properties of (4S,12aS)-4,7-bis(dimethylamino)-9-(3,5-dimethylphenyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

(4S,12aS)-4,7-bis(dimethylamino)-9-(3,5-dimethylphenyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 561.64 g/mol, XLogP of 1.22, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,12aS)-4,7-bis(dimethylamino)-9-(3,5-dimethylphenyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 91133781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).