4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(4-methylsulfonylbutyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C28H37N3O9S — CID 76793469

About 4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(4-methylsulfonylbutyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(4-methylsulfonylbutyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 76793469) has the molecular formula C28H37N3O9S and a molecular weight of 591.68 g/mol. Its IUPAC name is 4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(4-methylsulfonylbutyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: 4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(4-methylsulfonylbutyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 76793469
• Molecular Formula: C28H37N3O9S
• Molecular Weight: 591.68 g/mol
• Exact Mass: 591.23
• IUPAC Name: 4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(4-methylsulfonylbutyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CN(C)c1cc(CCCCS(C)(=O)=O)c(O)c2c1CC1CC3C(N(C)C)C(=O)C(C(N)=O)=C(O)C3(O)C(=O)C1=C2O
• InChI: InChI=1S/C28H37N3O9S/c1-30(2)17-12-13(8-6-7-9-41(5,39)40)22(32)19-15(17)10-14-11-16-21(31(3)4)24(34)20(27(29)37)26(36)28(16,38)25(35)18(14)23(19)33/h12,14,16,21,32-33,36,38H,6-11H2,1-5H3,(H2,29,37)
• InChIKey: FVZWZTNIBOBTKT-UHFFFAOYSA-N
• XLogP: 0.40
• TPSA: 198.77 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.68
LogP ≤ 5	0.40
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(4-methylsulfonylbutyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of 4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(4-methylsulfonylbutyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 76793469) is 4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(4-methylsulfonylbutyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for 4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(4-methylsulfonylbutyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for 4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(4-methylsulfonylbutyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN(C)c1cc(CCCCS(C)(=O)=O)c(O)c2c1CC1CC3C(N(C)C)C(=O)C(C(N)=O)=C(O)C3(O)C(=O)C1=C2O.

What is the InChIKey of 4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(4-methylsulfonylbutyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is FVZWZTNIBOBTKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O9S/c1-30(2)17-12-13(8-6-7-9-41(5,39)40)22(32)19-15(17)10-14-11-16-21(31(3)4)24(34)20(27(29)37)26(36)28(16,38)25(35)18(14)23(19)33/h12,14,16,21,32-33,36,38H,6-11H2,1-5H3,(H2,29,37).

What are the key properties of 4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(4-methylsulfonylbutyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(4-methylsulfonylbutyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 591.68 g/mol, XLogP of 0.40, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(4-methylsulfonylbutyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 76793469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).