3-[8-carbamoyl-3-[(1,3-dioxoisoindol-2-yl)methyl]-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoic acid

C35H26N2O11 — CID 54722373

About 3-[8-carbamoyl-3-[(1,3-dioxoisoindol-2-yl)methyl]-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoic acid

3-[8-carbamoyl-3-[(1,3-dioxoisoindol-2-yl)methyl]-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoic acid (PubChem CID 54722373) has the molecular formula C35H26N2O11 and a molecular weight of 650.60 g/mol. Its IUPAC name is 3-[8-carbamoyl-3-[(1,3-dioxoisoindol-2-yl)methyl]-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[8-carbamoyl-3-[(1,3-dioxoisoindol-2-yl)methyl]-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoic acid
• PubChem CID: 54722373
• Molecular Formula: C35H26N2O11
• Molecular Weight: 650.60 g/mol
• Exact Mass: 650.15
• IUPAC Name: 3-[8-carbamoyl-3-[(1,3-dioxoisoindol-2-yl)methyl]-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoic acid
• SMILES: NC(=O)C1=C(O)C2(O)C(=O)C3=C(O)c4c(O)c(CN5C(=O)c6ccccc6C5=O)cc(-c5cccc(C(=O)O)c5)c4CC3CC2CC1=O
• InChI: InChI=1S/C35H26N2O11/c36-31(43)26-23(38)12-18-9-16-10-22-21(14-4-3-5-15(8-14)34(46)47)11-17(13-37-32(44)19-6-1-2-7-20(19)33(37)45)27(39)25(22)28(40)24(16)29(41)35(18,48)30(26)42/h1-8,11,16,18,39-40,42,48H,9-10,12-13H2,(H2,36,43)(H,46,47)
• InChIKey: CFITVDYDJJEIRV-UHFFFAOYSA-N
• XLogP: 2.59
• TPSA: 232.83 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.60
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[8-carbamoyl-3-[(1,3-dioxoisoindol-2-yl)methyl]-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoic acid (CID 54722373) is 3-[8-carbamoyl-3-[(1,3-dioxoisoindol-2-yl)methyl]-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoic acid.

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

The canonical SMILES for 3-[8-carbamoyl-3-[(1,3-dioxoisoindol-2-yl)methyl]-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoic acid is NC(=O)C1=C(O)C2(O)C(=O)C3=C(O)c4c(O)c(CN5C(=O)c6ccccc6C5=O)cc(-c5cccc(C(=O)O)c5)c4CC3CC2CC1=O.

What is the InChIKey of 3-[8-carbamoyl-3-[(1,3-dioxoisoindol-2-yl)methyl]-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoic acid?

The InChIKey is CFITVDYDJJEIRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H26N2O11/c36-31(43)26-23(38)12-18-9-16-10-22-21(14-4-3-5-15(8-14)34(46)47)11-17(13-37-32(44)19-6-1-2-7-20(19)33(37)45)27(39)25(22)28(40)24(16)29(41)35(18,48)30(26)42/h1-8,11,16,18,39-40,42,48H,9-10,12-13H2,(H2,36,43)(H,46,47).

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

3-[8-carbamoyl-3-[(1,3-dioxoisoindol-2-yl)methyl]-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoic acid has a molecular weight of 650.60 g/mol, XLogP of 2.59, 5 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[8-carbamoyl-3-[(1,3-dioxoisoindol-2-yl)methyl]-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoic acid is sourced from PubChem (CID 54722373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).