[(6aR,10aR,11S,11aR,12R)-8-carbamoyl-4,5,6a,7,11-pentahydroxy-12-methyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]imino-oxoazanium

C20H18N3O9+ — CID 161139930

About [(6aR,10aR,11S,11aR,12R)-8-carbamoyl-4,5,6a,7,11-pentahydroxy-12-methyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]imino-oxoazanium

[(6aR,10aR,11S,11aR,12R)-8-carbamoyl-4,5,6a,7,11-pentahydroxy-12-methyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]imino-oxoazanium (PubChem CID 161139930) has the molecular formula C20H18N3O9+ and a molecular weight of 444.38 g/mol. Its IUPAC name is [(6aR,10aR,11S,11aR,12R)-8-carbamoyl-4,5,6a,7,11-pentahydroxy-12-methyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]imino-oxoazanium.

Molecular Properties

• Compound Name: [(6aR,10aR,11S,11aR,12R)-8-carbamoyl-4,5,6a,7,11-pentahydroxy-12-methyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]imino-oxoazanium
• PubChem CID: 161139930
• Molecular Formula: C20H18N3O9+
• Molecular Weight: 444.38 g/mol
• Exact Mass: 444.10
• IUPAC Name: [(6aR,10aR,11S,11aR,12R)-8-carbamoyl-4,5,6a,7,11-pentahydroxy-12-methyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]imino-oxoazanium
• SMILES: C[C@H]1c2c(N=[N+]=O)ccc(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)C[C@@H]3[C@@H](O)[C@@H]21
• InChI: InChI=1S/C20H17N3O9/c1-5-10-7(22-23-32)2-3-8(24)12(10)16(27)14-11(5)15(26)6-4-9(25)13(19(21)30)17(28)20(6,31)18(14)29/h2-3,5-6,11,15,26,31H,4H2,1H3,(H4,21,25,27,28,29,30)/p+1/t5-,6+,11+,15+,20+/m0/s1
• InChIKey: UNHNEQBVOGPLPC-NJGCYRJQSA-O
• XLogP: -0.13
• TPSA: 221.91 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.38
LogP ≤ 5	-0.13
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(6aR,10aR,11S,11aR,12R)-8-carbamoyl-4,5,6a,7,11-pentahydroxy-12-methyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]imino-oxoazanium?

The IUPAC name of [(6aR,10aR,11S,11aR,12R)-8-carbamoyl-4,5,6a,7,11-pentahydroxy-12-methyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]imino-oxoazanium (CID 161139930) is [(6aR,10aR,11S,11aR,12R)-8-carbamoyl-4,5,6a,7,11-pentahydroxy-12-methyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]imino-oxoazanium.

What is the SMILES notation for [(6aR,10aR,11S,11aR,12R)-8-carbamoyl-4,5,6a,7,11-pentahydroxy-12-methyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]imino-oxoazanium?

The canonical SMILES for [(6aR,10aR,11S,11aR,12R)-8-carbamoyl-4,5,6a,7,11-pentahydroxy-12-methyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]imino-oxoazanium is C[C@H]1c2c(N=[N+]=O)ccc(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)C[C@@H]3[C@@H](O)[C@@H]21.

What is the InChIKey of [(6aR,10aR,11S,11aR,12R)-8-carbamoyl-4,5,6a,7,11-pentahydroxy-12-methyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]imino-oxoazanium?

The InChIKey is UNHNEQBVOGPLPC-NJGCYRJQSA-O. The full InChI is InChI=1S/C20H17N3O9/c1-5-10-7(22-23-32)2-3-8(24)12(10)16(27)14-11(5)15(26)6-4-9(25)13(19(21)30)17(28)20(6,31)18(14)29/h2-3,5-6,11,15,26,31H,4H2,1H3,(H4,21,25,27,28,29,30)/p+1/t5-,6+,11+,15+,20+/m0/s1.

What are the key properties of [(6aR,10aR,11S,11aR,12R)-8-carbamoyl-4,5,6a,7,11-pentahydroxy-12-methyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]imino-oxoazanium?

[(6aR,10aR,11S,11aR,12R)-8-carbamoyl-4,5,6a,7,11-pentahydroxy-12-methyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]imino-oxoazanium has a molecular weight of 444.38 g/mol, XLogP of -0.13, 2 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(6aR,10aR,11S,11aR,12R)-8-carbamoyl-4,5,6a,7,11-pentahydroxy-12-methyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]imino-oxoazanium is sourced from PubChem (CID 161139930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).