[(4E,6Z,10E)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-(pyridine-2-carbonylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate

C34H42N4O9 — CID 59854481

About [(4E,6Z,10E)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-(pyridine-2-carbonylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate

[(4E,6Z,10E)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-(pyridine-2-carbonylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate (PubChem CID 59854481) has the molecular formula C34H42N4O9 and a molecular weight of 650.73 g/mol. Its IUPAC name is [(4E,6Z,10E)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-(pyridine-2-carbonylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate.

Molecular Properties

• Compound Name: [(4E,6Z,10E)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-(pyridine-2-carbonylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate
• PubChem CID: 59854481
• Molecular Formula: C34H42N4O9
• Molecular Weight: 650.73 g/mol
• Exact Mass: 650.30
• IUPAC Name: [(4E,6Z,10E)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-(pyridine-2-carbonylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate
• SMILES: COC1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NC(=O)c3ccccn3)=C(CC(C)CC(OC)C(O)C(C)/C=C(\C)C1OC(N)=O)C2=O
• InChI: InChI=1S/C34H42N4O9/c1-18-14-22-28(38-33(43)23-11-7-8-13-36-23)25(39)17-24(30(22)41)37-32(42)19(2)10-9-12-26(45-5)31(47-34(35)44)21(4)16-20(3)29(40)27(15-18)46-6/h7-13,16-18,20,26-27,29,31,40H,14-15H2,1-6H3,(H2,35,44)(H,37,42)(H,38,43)/b12-9-,19-10+,21-16+
• InChIKey: CITRLVOWTAVXHX-QIOXGIGZSA-N
• XLogP: 2.59
• TPSA: 196.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	650.73
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4E,6Z,10E)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-(pyridine-2-carbonylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate?

The IUPAC name of [(4E,6Z,10E)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-(pyridine-2-carbonylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate (CID 59854481) is [(4E,6Z,10E)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-(pyridine-2-carbonylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate.

What is the SMILES notation for [(4E,6Z,10E)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-(pyridine-2-carbonylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate?

The canonical SMILES for [(4E,6Z,10E)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-(pyridine-2-carbonylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate is COC1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NC(=O)c3ccccn3)=C(CC(C)CC(OC)C(O)C(C)/C=C(\C)C1OC(N)=O)C2=O.

What is the InChIKey of [(4E,6Z,10E)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-(pyridine-2-carbonylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate?

The InChIKey is CITRLVOWTAVXHX-QIOXGIGZSA-N. The full InChI is InChI=1S/C34H42N4O9/c1-18-14-22-28(38-33(43)23-11-7-8-13-36-23)25(39)17-24(30(22)41)37-32(42)19(2)10-9-12-26(45-5)31(47-34(35)44)21(4)16-20(3)29(40)27(15-18)46-6/h7-13,16-18,20,26-27,29,31,40H,14-15H2,1-6H3,(H2,35,44)(H,37,42)(H,38,43)/b12-9-,19-10+,21-16+.

What are the key properties of [(4E,6Z,10E)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-(pyridine-2-carbonylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate?

[(4E,6Z,10E)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-(pyridine-2-carbonylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate has a molecular weight of 650.73 g/mol, XLogP of 2.59, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(4E,6Z,10E)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-(pyridine-2-carbonylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate is sourced from PubChem (CID 59854481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).