methyl 3-(8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl)-5-(1,2-oxazole-5-carbonylamino)benzoate

C31H25N3O11 — CID 54723049

About methyl 3-(8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl)-5-(1,2-oxazole-5-carbonylamino)benzoate

methyl 3-(8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl)-5-(1,2-oxazole-5-carbonylamino)benzoate (PubChem CID 54723049) has the molecular formula C31H25N3O11 and a molecular weight of 615.55 g/mol. Its IUPAC name is methyl 3-(8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl)-5-(1,2-oxazole-5-carbonylamino)benzoate.

Molecular Properties

• Compound Name: methyl 3-(8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl)-5-(1,2-oxazole-5-carbonylamino)benzoate
• PubChem CID: 54723049
• Molecular Formula: C31H25N3O11
• Molecular Weight: 615.55 g/mol
• Exact Mass: 615.15
• IUPAC Name: methyl 3-(8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl)-5-(1,2-oxazole-5-carbonylamino)benzoate
• SMILES: COC(=O)c1cc(NC(=O)c2ccno2)cc(-c2ccc(O)c3c2CC2CC4CC(=O)C(C(N)=O)=C(O)C4(O)C(=O)C2=C3O)c1
• InChI: InChI=1S/C31H25N3O11/c1-44-30(42)14-6-12(8-16(9-14)34-29(41)21-4-5-33-45-21)17-2-3-19(35)23-18(17)10-13-7-15-11-20(36)24(28(32)40)27(39)31(15,43)26(38)22(13)25(23)37/h2-6,8-9,13,15,35,37,39,43H,7,10-11H2,1H3,(H2,32,40)(H,34,41)
• InChIKey: FEYVJPKLLGJRBH-UHFFFAOYSA-N
• XLogP: 2.12
• TPSA: 239.58 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	615.55
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-(8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl)-5-(1,2-oxazole-5-carbonylamino)benzoate?

The IUPAC name of methyl 3-(8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl)-5-(1,2-oxazole-5-carbonylamino)benzoate (CID 54723049) is methyl 3-(8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl)-5-(1,2-oxazole-5-carbonylamino)benzoate.

What is the SMILES notation for methyl 3-(8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl)-5-(1,2-oxazole-5-carbonylamino)benzoate?

The canonical SMILES for methyl 3-(8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl)-5-(1,2-oxazole-5-carbonylamino)benzoate is COC(=O)c1cc(NC(=O)c2ccno2)cc(-c2ccc(O)c3c2CC2CC4CC(=O)C(C(N)=O)=C(O)C4(O)C(=O)C2=C3O)c1.

What is the InChIKey of methyl 3-(8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl)-5-(1,2-oxazole-5-carbonylamino)benzoate?

The InChIKey is FEYVJPKLLGJRBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25N3O11/c1-44-30(42)14-6-12(8-16(9-14)34-29(41)21-4-5-33-45-21)17-2-3-19(35)23-18(17)10-13-7-15-11-20(36)24(28(32)40)27(39)31(15,43)26(38)22(13)25(23)37/h2-6,8-9,13,15,35,37,39,43H,7,10-11H2,1H3,(H2,32,40)(H,34,41).

What are the key properties of methyl 3-(8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl)-5-(1,2-oxazole-5-carbonylamino)benzoate?

methyl 3-(8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl)-5-(1,2-oxazole-5-carbonylamino)benzoate has a molecular weight of 615.55 g/mol, XLogP of 2.12, 5 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-(8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl)-5-(1,2-oxazole-5-carbonylamino)benzoate is sourced from PubChem (CID 54723049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).