(6aR,10aR,11R,11aR,12R)-8-carbamoyl-4,5,6a,7,11-pentahydroxy-12-methyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracene-1-diazonium

C20H18N3O8+ — CID 54713714

About (6aR,10aR,11R,11aR,12R)-8-carbamoyl-4,5,6a,7,11-pentahydroxy-12-methyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracene-1-diazonium

(6aR,10aR,11R,11aR,12R)-8-carbamoyl-4,5,6a,7,11-pentahydroxy-12-methyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracene-1-diazonium (PubChem CID 54713714) has the molecular formula C20H18N3O8+ and a molecular weight of 428.38 g/mol. Its IUPAC name is (6aR,10aR,11R,11aR,12R)-8-carbamoyl-4,5,6a,7,11-pentahydroxy-12-methyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracene-1-diazonium.

Molecular Properties

• Compound Name: (6aR,10aR,11R,11aR,12R)-8-carbamoyl-4,5,6a,7,11-pentahydroxy-12-methyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracene-1-diazonium
• PubChem CID: 54713714
• Molecular Formula: C20H18N3O8+
• Molecular Weight: 428.38 g/mol
• Exact Mass: 428.11
• IUPAC Name: (6aR,10aR,11R,11aR,12R)-8-carbamoyl-4,5,6a,7,11-pentahydroxy-12-methyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracene-1-diazonium
• SMILES: C[C@H]1c2c([N+]#N)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/C20H17N3O8/c1-5-10-7(23-22)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-,21,24,25,27,28,29,30)/p+1/t5-,6+,11+,15-,20+/m0/s1
• InChIKey: PJDSDZLMNXSSLQ-ZDTVCRJGSA-O
• XLogP: 0.44
• TPSA: 206.53 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 1
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.38
LogP ≤ 5	0.44
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6aR,10aR,11R,11aR,12R)-8-carbamoyl-4,5,6a,7,11-pentahydroxy-12-methyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracene-1-diazonium?

The IUPAC name of (6aR,10aR,11R,11aR,12R)-8-carbamoyl-4,5,6a,7,11-pentahydroxy-12-methyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracene-1-diazonium (CID 54713714) is (6aR,10aR,11R,11aR,12R)-8-carbamoyl-4,5,6a,7,11-pentahydroxy-12-methyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracene-1-diazonium.

What is the SMILES notation for (6aR,10aR,11R,11aR,12R)-8-carbamoyl-4,5,6a,7,11-pentahydroxy-12-methyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracene-1-diazonium?

The canonical SMILES for (6aR,10aR,11R,11aR,12R)-8-carbamoyl-4,5,6a,7,11-pentahydroxy-12-methyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracene-1-diazonium is C[C@H]1c2c([N+]#N)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,11R,11aR,12R)-8-carbamoyl-4,5,6a,7,11-pentahydroxy-12-methyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracene-1-diazonium?

The InChIKey is PJDSDZLMNXSSLQ-ZDTVCRJGSA-O. The full InChI is InChI=1S/C20H17N3O8/c1-5-10-7(23-22)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-,21,24,25,27,28,29,30)/p+1/t5-,6+,11+,15-,20+/m0/s1.

What are the key properties of (6aR,10aR,11R,11aR,12R)-8-carbamoyl-4,5,6a,7,11-pentahydroxy-12-methyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracene-1-diazonium?

(6aR,10aR,11R,11aR,12R)-8-carbamoyl-4,5,6a,7,11-pentahydroxy-12-methyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracene-1-diazonium has a molecular weight of 428.38 g/mol, XLogP of 0.44, 1 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6aR,10aR,11R,11aR,12R)-8-carbamoyl-4,5,6a,7,11-pentahydroxy-12-methyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracene-1-diazonium is sourced from PubChem (CID 54713714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).