4-[(5aS,6aS,7R,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-6a-methyl-8,11-dioxo-5,5a,6,7-tetrahydrotetracen-2-yl]benzoic acid

C31H33N3O9 — CID 89490166

About 4-[(5aS,6aS,7R,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-6a-methyl-8,11-dioxo-5,5a,6,7-tetrahydrotetracen-2-yl]benzoic acid

4-[(5aS,6aS,7R,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-6a-methyl-8,11-dioxo-5,5a,6,7-tetrahydrotetracen-2-yl]benzoic acid (PubChem CID 89490166) has the molecular formula C31H33N3O9 and a molecular weight of 591.62 g/mol. Its IUPAC name is 4-[(5aS,6aS,7R,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-6a-methyl-8,11-dioxo-5,5a,6,7-tetrahydrotetracen-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(5aS,6aS,7R,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-6a-methyl-8,11-dioxo-5,5a,6,7-tetrahydrotetracen-2-yl]benzoic acid
• PubChem CID: 89490166
• Molecular Formula: C31H33N3O9
• Molecular Weight: 591.62 g/mol
• Exact Mass: 591.22
• IUPAC Name: 4-[(5aS,6aS,7R,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-6a-methyl-8,11-dioxo-5,5a,6,7-tetrahydrotetracen-2-yl]benzoic acid
• SMILES: CN(C)c1cc(-c2ccc(C(=O)O)cc2)c(O)c2c1C[C@H]1C[C@@]3(C)[C@@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O
• InChI: InChI=1S/C31H33N3O9/c1-30-12-15-10-17-18(33(2)3)11-16(13-6-8-14(9-7-13)29(41)42)22(35)20(17)23(36)19(15)26(38)31(30,43)27(39)21(28(32)40)24(37)25(30)34(4)5/h6-9,11,15,25,35-36,39,43H,10,12H2,1-5H3,(H2,32,40)(H,41,42)/t15-,25-,30-,31-/m0/s1
• InChIKey: JARYIRALRROAFQ-MWYIPHKXSA-N
• XLogP: 1.79
• TPSA: 201.93 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.62
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(5aS,6aS,7R,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-6a-methyl-8,11-dioxo-5,5a,6,7-tetrahydrotetracen-2-yl]benzoic acid?

The IUPAC name of 4-[(5aS,6aS,7R,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-6a-methyl-8,11-dioxo-5,5a,6,7-tetrahydrotetracen-2-yl]benzoic acid (CID 89490166) is 4-[(5aS,6aS,7R,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-6a-methyl-8,11-dioxo-5,5a,6,7-tetrahydrotetracen-2-yl]benzoic acid.

What is the SMILES notation for 4-[(5aS,6aS,7R,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-6a-methyl-8,11-dioxo-5,5a,6,7-tetrahydrotetracen-2-yl]benzoic acid?

The canonical SMILES for 4-[(5aS,6aS,7R,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-6a-methyl-8,11-dioxo-5,5a,6,7-tetrahydrotetracen-2-yl]benzoic acid is CN(C)c1cc(-c2ccc(C(=O)O)cc2)c(O)c2c1C[C@H]1C[C@@]3(C)[C@@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O.

What is the InChIKey of 4-[(5aS,6aS,7R,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-6a-methyl-8,11-dioxo-5,5a,6,7-tetrahydrotetracen-2-yl]benzoic acid?

The InChIKey is JARYIRALRROAFQ-MWYIPHKXSA-N. The full InChI is InChI=1S/C31H33N3O9/c1-30-12-15-10-17-18(33(2)3)11-16(13-6-8-14(9-7-13)29(41)42)22(35)20(17)23(36)19(15)26(38)31(30,43)27(39)21(28(32)40)24(37)25(30)34(4)5/h6-9,11,15,25,35-36,39,43H,10,12H2,1-5H3,(H2,32,40)(H,41,42)/t15-,25-,30-,31-/m0/s1.

What are the key properties of 4-[(5aS,6aS,7R,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-6a-methyl-8,11-dioxo-5,5a,6,7-tetrahydrotetracen-2-yl]benzoic acid?

4-[(5aS,6aS,7R,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-6a-methyl-8,11-dioxo-5,5a,6,7-tetrahydrotetracen-2-yl]benzoic acid has a molecular weight of 591.62 g/mol, XLogP of 1.79, 5 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5aS,6aS,7R,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-6a-methyl-8,11-dioxo-5,5a,6,7-tetrahydrotetracen-2-yl]benzoic acid is sourced from PubChem (CID 89490166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).