[(6aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]azanide;yttrium

C23H27N4O7Y- — CID 59144436

About [(6aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]azanide;yttrium

[(6aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]azanide;yttrium (PubChem CID 59144436) has the molecular formula C23H27N4O7Y- and a molecular weight of 560.40 g/mol. Its IUPAC name is [(6aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]azanide;yttrium.

Molecular Properties

• Compound Name: [(6aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]azanide;yttrium
• PubChem CID: 59144436
• Molecular Formula: C23H27N4O7Y-
• Molecular Weight: 560.40 g/mol
• Exact Mass: 560.09
• IUPAC Name: [(6aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]azanide;yttrium
• SMILES: CN(C)c1cc([NH-])c(O)c2c1CC1C[C@H]3C(N(C)C)C(=O)C(C(N)=O)=C(O)C3(O)C(=O)C1=C2O.[Y]
• InChI: InChI=1S/C23H27N4O7.Y/c1-26(2)12-7-11(24)17(28)14-9(12)5-8-6-10-16(27(3)4)19(30)15(22(25)33)21(32)23(10,34)20(31)13(8)18(14)29;/h7-8,10,16,24,34H,5-6H2,1-4H3,(H2,28,29,31)(H3,25,30,32,33);/q-1;/t8?,10-,16?,23?;/m0./s1
• InChIKey: KWHRHCMRRUOZSQ-RDBXLBGUSA-N
• XLogP: 0.71
• TPSA: 188.43 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.40
LogP ≤ 5	0.71
H-Bond Donors ≤ 5	5
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 [(6aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]azanide;yttrium?

The IUPAC name of [(6aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]azanide;yttrium (CID 59144436) is [(6aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]azanide;yttrium.

What is the SMILES notation for [(6aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]azanide;yttrium?

The canonical SMILES for [(6aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]azanide;yttrium is CN(C)c1cc([NH-])c(O)c2c1CC1C[C@H]3C(N(C)C)C(=O)C(C(N)=O)=C(O)C3(O)C(=O)C1=C2O.[Y].

What is the InChIKey of [(6aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]azanide;yttrium?

The InChIKey is KWHRHCMRRUOZSQ-RDBXLBGUSA-N. The full InChI is InChI=1S/C23H27N4O7.Y/c1-26(2)12-7-11(24)17(28)14-9(12)5-8-6-10-16(27(3)4)19(30)15(22(25)33)21(32)23(10,34)20(31)13(8)18(14)29;/h7-8,10,16,24,34H,5-6H2,1-4H3,(H2,28,29,31)(H3,25,30,32,33);/q-1;/t8?,10-,16?,23?;/m0./s1.

What are the key properties of [(6aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]azanide;yttrium?

[(6aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]azanide;yttrium has a molecular weight of 560.40 g/mol, XLogP of 0.71, 3 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(6aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]azanide;yttrium is sourced from PubChem (CID 59144436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).