3-[13-ethoxycarbonyl-10-[3-[hydroxy(oxido)azaniumyl]phenyl]-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl]-N-hydroxybenzeneamine oxide

C29H28N4O10 — CID 163136357

About 3-[13-ethoxycarbonyl-10-[3-[hydroxy(oxido)azaniumyl]phenyl]-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl]-N-hydroxybenzeneamine oxide

3-[13-ethoxycarbonyl-10-[3-[hydroxy(oxido)azaniumyl]phenyl]-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl]-N-hydroxybenzeneamine oxide (PubChem CID 163136357) has the molecular formula C29H28N4O10 and a molecular weight of 592.56 g/mol. Its IUPAC name is 3-[13-ethoxycarbonyl-10-[3-[hydroxy(oxido)azaniumyl]phenyl]-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl]-N-hydroxybenzeneamine oxide.

Molecular Properties

• Compound Name: 3-[13-ethoxycarbonyl-10-[3-[hydroxy(oxido)azaniumyl]phenyl]-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl]-N-hydroxybenzeneamine oxide
• PubChem CID: 163136357
• Molecular Formula: C29H28N4O10
• Molecular Weight: 592.56 g/mol
• Exact Mass: 592.18
• IUPAC Name: 3-[13-ethoxycarbonyl-10-[3-[hydroxy(oxido)azaniumyl]phenyl]-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl]-N-hydroxybenzeneamine oxide
• SMILES: CCOC(=O)C1=C(C)C2C3C(=O)N(c4cccc([NH+]([O-])O)c4)C(=O)C3C1(C)C1C(=O)N(c3cccc([NH+]([O-])O)c3)C(=O)C21
• InChI: InChI=1S/C29H28N4O10/c1-4-43-28(38)21-13(2)18-19-22(26(36)30(24(19)34)14-7-5-9-16(11-14)32(39)40)29(21,3)23-20(18)25(35)31(27(23)37)15-8-6-10-17(12-15)33(41)42/h5-12,18-20,22-23,32-33,39,41H,4H2,1-3H3
• InChIKey: ICHWVKLYBVPGDY-UHFFFAOYSA-N
• XLogP: -0.07
• TPSA: 196.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.56
LogP ≤ 5	-0.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[13-ethoxycarbonyl-10-[3-[hydroxy(oxido)azaniumyl]phenyl]-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl]-N-hydroxybenzeneamine oxide?

The IUPAC name of 3-[13-ethoxycarbonyl-10-[3-[hydroxy(oxido)azaniumyl]phenyl]-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl]-N-hydroxybenzeneamine oxide (CID 163136357) is 3-[13-ethoxycarbonyl-10-[3-[hydroxy(oxido)azaniumyl]phenyl]-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl]-N-hydroxybenzeneamine oxide.

What is the SMILES notation for 3-[13-ethoxycarbonyl-10-[3-[hydroxy(oxido)azaniumyl]phenyl]-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl]-N-hydroxybenzeneamine oxide?

The canonical SMILES for 3-[13-ethoxycarbonyl-10-[3-[hydroxy(oxido)azaniumyl]phenyl]-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl]-N-hydroxybenzeneamine oxide is CCOC(=O)C1=C(C)C2C3C(=O)N(c4cccc([NH+]([O-])O)c4)C(=O)C3C1(C)C1C(=O)N(c3cccc([NH+]([O-])O)c3)C(=O)C21.

What is the InChIKey of 3-[13-ethoxycarbonyl-10-[3-[hydroxy(oxido)azaniumyl]phenyl]-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl]-N-hydroxybenzeneamine oxide?

The InChIKey is ICHWVKLYBVPGDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O10/c1-4-43-28(38)21-13(2)18-19-22(26(36)30(24(19)34)14-7-5-9-16(11-14)32(39)40)29(21,3)23-20(18)25(35)31(27(23)37)15-8-6-10-17(12-15)33(41)42/h5-12,18-20,22-23,32-33,39,41H,4H2,1-3H3.

What are the key properties of 3-[13-ethoxycarbonyl-10-[3-[hydroxy(oxido)azaniumyl]phenyl]-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl]-N-hydroxybenzeneamine oxide?

3-[13-ethoxycarbonyl-10-[3-[hydroxy(oxido)azaniumyl]phenyl]-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl]-N-hydroxybenzeneamine oxide has a molecular weight of 592.56 g/mol, XLogP of -0.07, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[13-ethoxycarbonyl-10-[3-[hydroxy(oxido)azaniumyl]phenyl]-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl]-N-hydroxybenzeneamine oxide is sourced from PubChem (CID 163136357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).