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

C33H38N2O9 — CID 54680935

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

[2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] adamantane-1-carboxylate (PubChem CID 54680935) has the molecular formula C33H38N2O9 and a molecular weight of 606.67 g/mol. Its IUPAC name is [2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] adamantane-1-carboxylate.

Molecular Properties

• Compound Name: [2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] adamantane-1-carboxylate
• PubChem CID: 54680935
• Molecular Formula: C33H38N2O9
• Molecular Weight: 606.67 g/mol
• Exact Mass: 606.26
• IUPAC Name: [2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] adamantane-1-carboxylate
• SMILES: CC1c2cccc(O)c2C(O)=C2C(=O)C3(O)C(O)=C(C(N)=O)C(=O)C(N(C)C)C3C(OC(=O)C34CC5CC(CC(C5)C3)C4)C21
• InChI: InChI=1S/C33H38N2O9/c1-13-17-5-4-6-18(36)20(17)25(37)21-19(13)27(44-31(42)32-10-14-7-15(11-32)9-16(8-14)12-32)23-24(35(2)3)26(38)22(30(34)41)29(40)33(23,43)28(21)39/h4-6,13-16,19,23-24,27,36-37,40,43H,7-12H2,1-3H3,(H2,34,41)
• InChIKey: GMNOGRHLTATEII-UHFFFAOYSA-N
• XLogP: 2.26
• TPSA: 187.69 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.67
LogP ≤ 5	2.26
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 [2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] adamantane-1-carboxylate?

The IUPAC name of [2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] adamantane-1-carboxylate (CID 54680935) is [2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] adamantane-1-carboxylate.

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

The canonical SMILES for [2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] adamantane-1-carboxylate is CC1c2cccc(O)c2C(O)=C2C(=O)C3(O)C(O)=C(C(N)=O)C(=O)C(N(C)C)C3C(OC(=O)C34CC5CC(CC(C5)C3)C4)C21.

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

The InChIKey is GMNOGRHLTATEII-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N2O9/c1-13-17-5-4-6-18(36)20(17)25(37)21-19(13)27(44-31(42)32-10-14-7-15(11-32)9-16(8-14)12-32)23-24(35(2)3)26(38)22(30(34)41)29(40)33(23,43)28(21)39/h4-6,13-16,19,23-24,27,36-37,40,43H,7-12H2,1-3H3,(H2,34,41).

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

[2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] adamantane-1-carboxylate has a molecular weight of 606.67 g/mol, XLogP of 2.26, 4 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] adamantane-1-carboxylate is sourced from PubChem (CID 54680935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).