[4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-2-(methylcarbamoyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] 2-methylpropanoate

C27H32N2O9 — CID 54680963

About [4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-2-(methylcarbamoyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] 2-methylpropanoate

[4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-2-(methylcarbamoyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] 2-methylpropanoate (PubChem CID 54680963) has the molecular formula C27H32N2O9 and a molecular weight of 528.56 g/mol. Its IUPAC name is [4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-2-(methylcarbamoyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] 2-methylpropanoate.

Molecular Properties

• Compound Name: [4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-2-(methylcarbamoyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] 2-methylpropanoate
• PubChem CID: 54680963
• Molecular Formula: C27H32N2O9
• Molecular Weight: 528.56 g/mol
• Exact Mass: 528.21
• IUPAC Name: [4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-2-(methylcarbamoyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] 2-methylpropanoate
• SMILES: CNC(=O)C1=C(O)C2(O)C(=O)C3=C(O)c4c(O)cccc4C(C)C3C(OC(=O)C(C)C)C2C(N(C)C)C1=O
• InChI: InChI=1S/C27H32N2O9/c1-10(2)26(36)38-22-14-11(3)12-8-7-9-13(30)15(12)20(31)16(14)23(33)27(37)18(22)19(29(5)6)21(32)17(24(27)34)25(35)28-4/h7-11,14,18-19,22,30-31,34,37H,1-6H3,(H,28,35)
• InChIKey: WUFIWDADBAZIFO-UHFFFAOYSA-N
• XLogP: 0.96
• TPSA: 173.70 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.56
LogP ≤ 5	0.96
H-Bond Donors ≤ 5	5
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-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-2-(methylcarbamoyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] 2-methylpropanoate?

The IUPAC name of [4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-2-(methylcarbamoyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] 2-methylpropanoate (CID 54680963) is [4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-2-(methylcarbamoyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] 2-methylpropanoate.

What is the SMILES notation for [4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-2-(methylcarbamoyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] 2-methylpropanoate?

The canonical SMILES for [4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-2-(methylcarbamoyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] 2-methylpropanoate is CNC(=O)C1=C(O)C2(O)C(=O)C3=C(O)c4c(O)cccc4C(C)C3C(OC(=O)C(C)C)C2C(N(C)C)C1=O.

What is the InChIKey of [4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-2-(methylcarbamoyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] 2-methylpropanoate?

The InChIKey is WUFIWDADBAZIFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O9/c1-10(2)26(36)38-22-14-11(3)12-8-7-9-13(30)15(12)20(31)16(14)23(33)27(37)18(22)19(29(5)6)21(32)17(24(27)34)25(35)28-4/h7-11,14,18-19,22,30-31,34,37H,1-6H3,(H,28,35).

What are the key properties of [4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-2-(methylcarbamoyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] 2-methylpropanoate?

[4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-2-(methylcarbamoyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] 2-methylpropanoate has a molecular weight of 528.56 g/mol, XLogP of 0.96, 4 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-2-(methylcarbamoyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] 2-methylpropanoate is sourced from PubChem (CID 54680963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).