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

C35H44N2O9 — CID 139033401

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

[(4E,6Z)-13-hydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-21-phenyl-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate (PubChem CID 139033401) has the molecular formula C35H44N2O9 and a molecular weight of 636.74 g/mol. Its IUPAC name is [(4E,6Z)-13-hydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-21-phenyl-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate.

Molecular Properties

• Compound Name: [(4E,6Z)-13-hydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-21-phenyl-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate
• PubChem CID: 139033401
• Molecular Formula: C35H44N2O9
• Molecular Weight: 636.74 g/mol
• Exact Mass: 636.30
• IUPAC Name: [(4E,6Z)-13-hydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-21-phenyl-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate
• SMILES: COC1=C2CC(C)CC(OC)C(O)C(C)C=C(C)C(OC(N)=O)C(OC)/C=C\C=C(/C)C(=O)NC(=C(c3ccccc3)C1=O)C2=O
• InChI: InChI=1S/C35H44N2O9/c1-19-16-24-30(39)28(27(31(40)33(24)45-7)23-13-9-8-10-14-23)37-34(41)20(2)12-11-15-25(43-5)32(46-35(36)42)22(4)18-21(3)29(38)26(17-19)44-6/h8-15,18-19,21,25-26,29,32,38H,16-17H2,1-7H3,(H2,36,42)(H,37,41)/b15-11-,20-12+,22-18?
• InChIKey: PYMOVVPUXVGPNQ-IQINISASSA-N
• XLogP: 3.94
• TPSA: 163.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.74
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of [(4E,6Z)-13-hydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-21-phenyl-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate (CID 139033401) is [(4E,6Z)-13-hydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-21-phenyl-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate.

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

The canonical SMILES for [(4E,6Z)-13-hydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-21-phenyl-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate is COC1=C2CC(C)CC(OC)C(O)C(C)C=C(C)C(OC(N)=O)C(OC)/C=C\C=C(/C)C(=O)NC(=C(c3ccccc3)C1=O)C2=O.

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

The InChIKey is PYMOVVPUXVGPNQ-IQINISASSA-N. The full InChI is InChI=1S/C35H44N2O9/c1-19-16-24-30(39)28(27(31(40)33(24)45-7)23-13-9-8-10-14-23)37-34(41)20(2)12-11-15-25(43-5)32(46-35(36)42)22(4)18-21(3)29(38)26(17-19)44-6/h8-15,18-19,21,25-26,29,32,38H,16-17H2,1-7H3,(H2,36,42)(H,37,41)/b15-11-,20-12+,22-18?.

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

[(4E,6Z)-13-hydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-21-phenyl-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate has a molecular weight of 636.74 g/mol, XLogP of 3.94, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(4E,6Z)-13-hydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-21-phenyl-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate is sourced from PubChem (CID 139033401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).