[(5aR,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamic acid

C22H23N3O9 — CID 67475935

About [(5aR,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamic acid

[(5aR,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamic acid (PubChem CID 67475935) has the molecular formula C22H23N3O9 and a molecular weight of 473.44 g/mol. Its IUPAC name is [(5aR,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(5aR,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamic acid
• PubChem CID: 67475935
• Molecular Formula: C22H23N3O9
• Molecular Weight: 473.44 g/mol
• Exact Mass: 473.14
• IUPAC Name: [(5aR,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamic acid
• SMILES: CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(ccc(NC(=O)O)c4O)C[C@H]3C[C@@H]12
• InChI: InChI=1S/C22H23N3O9/c1-25(2)14-9-6-8-5-7-3-4-10(24-21(32)33)15(26)11(7)16(27)12(8)18(29)22(9,34)19(30)13(17(14)28)20(23)31/h3-4,8-9,14,24,26-27,30,34H,5-6H2,1-2H3,(H2,23,31)(H,32,33)/t8-,9-,14-,22-/m0/s1
• InChIKey: CSVBJUUZAHHYOZ-WXYGAFOFSA-N
• XLogP: 0.05
• TPSA: 210.72 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.44
LogP ≤ 5	0.05
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(5aR,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamic acid?

The IUPAC name of [(5aR,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamic acid (CID 67475935) is [(5aR,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamic acid.

What is the SMILES notation for [(5aR,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamic acid?

The canonical SMILES for [(5aR,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamic acid is CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(ccc(NC(=O)O)c4O)C[C@H]3C[C@@H]12.

What is the InChIKey of [(5aR,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamic acid?

The InChIKey is CSVBJUUZAHHYOZ-WXYGAFOFSA-N. The full InChI is InChI=1S/C22H23N3O9/c1-25(2)14-9-6-8-5-7-3-4-10(24-21(32)33)15(26)11(7)16(27)12(8)18(29)22(9,34)19(30)13(17(14)28)20(23)31/h3-4,8-9,14,24,26-27,30,34H,5-6H2,1-2H3,(H2,23,31)(H,32,33)/t8-,9-,14-,22-/m0/s1.

What are the key properties of [(5aR,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamic acid?

[(5aR,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamic acid has a molecular weight of 473.44 g/mol, XLogP of 0.05, 3 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(5aR,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamic acid is sourced from PubChem (CID 67475935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).