4-[[[(5aS,6aR,7R,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]amino]methyl]-N-hydroxybenzeneamine oxide

C30H35N5O9 — CID 163439171

About 4-[[[(5aS,6aR,7R,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]amino]methyl]-N-hydroxybenzeneamine oxide

4-[[[(5aS,6aR,7R,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]amino]methyl]-N-hydroxybenzeneamine oxide (PubChem CID 163439171) has the molecular formula C30H35N5O9 and a molecular weight of 609.64 g/mol. Its IUPAC name is 4-[[[(5aS,6aR,7R,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]amino]methyl]-N-hydroxybenzeneamine oxide.

Molecular Properties

• Compound Name: 4-[[[(5aS,6aR,7R,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]amino]methyl]-N-hydroxybenzeneamine oxide
• PubChem CID: 163439171
• Molecular Formula: C30H35N5O9
• Molecular Weight: 609.64 g/mol
• Exact Mass: 609.24
• IUPAC Name: 4-[[[(5aS,6aR,7R,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]amino]methyl]-N-hydroxybenzeneamine oxide
• SMILES: CN(C)c1cc(NCc2ccc([NH+]([O-])O)cc2)c(O)c2c1C[C@@H]1C[C@@H]3[C@@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@]3(O)C(=O)C1=C2O
• InChI: InChI=1S/C30H35N5O9/c1-33(2)19-11-18(32-12-13-5-7-15(8-6-13)35(43)44)24(36)21-16(19)9-14-10-17-23(34(3)4)26(38)22(29(31)41)28(40)30(17,42)27(39)20(14)25(21)37/h5-8,11,14,17,23,32,35-37,40,42-43H,9-10,12H2,1-4H3,(H2,31,41)/t14-,17-,23-,30-/m1/s1
• InChIKey: YTWABTDGDKRHRN-YTLMCUAHSA-N
• XLogP: 0.05
• TPSA: 224.39 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	609.64
LogP ≤ 5	0.05
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[[(5aS,6aR,7R,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]amino]methyl]-N-hydroxybenzeneamine oxide?

The IUPAC name of 4-[[[(5aS,6aR,7R,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]amino]methyl]-N-hydroxybenzeneamine oxide (CID 163439171) is 4-[[[(5aS,6aR,7R,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]amino]methyl]-N-hydroxybenzeneamine oxide.

What is the SMILES notation for 4-[[[(5aS,6aR,7R,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]amino]methyl]-N-hydroxybenzeneamine oxide?

The canonical SMILES for 4-[[[(5aS,6aR,7R,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]amino]methyl]-N-hydroxybenzeneamine oxide is CN(C)c1cc(NCc2ccc([NH+]([O-])O)cc2)c(O)c2c1C[C@@H]1C[C@@H]3[C@@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@]3(O)C(=O)C1=C2O.

What is the InChIKey of 4-[[[(5aS,6aR,7R,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]amino]methyl]-N-hydroxybenzeneamine oxide?

The InChIKey is YTWABTDGDKRHRN-YTLMCUAHSA-N. The full InChI is InChI=1S/C30H35N5O9/c1-33(2)19-11-18(32-12-13-5-7-15(8-6-13)35(43)44)24(36)21-16(19)9-14-10-17-23(34(3)4)26(38)22(29(31)41)28(40)30(17,42)27(39)20(14)25(21)37/h5-8,11,14,17,23,32,35-37,40,42-43H,9-10,12H2,1-4H3,(H2,31,41)/t14-,17-,23-,30-/m1/s1.

What are the key properties of 4-[[[(5aS,6aR,7R,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]amino]methyl]-N-hydroxybenzeneamine oxide?

4-[[[(5aS,6aR,7R,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]amino]methyl]-N-hydroxybenzeneamine oxide has a molecular weight of 609.64 g/mol, XLogP of 0.05, 7 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[(5aS,6aR,7R,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]amino]methyl]-N-hydroxybenzeneamine oxide is sourced from PubChem (CID 163439171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).