[(4E)-19-(2,2-diphenylpropylideneamino)-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate

C43H53N3O8 — CID 123905963

About [(4E)-19-(2,2-diphenylpropylideneamino)-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate

[(4E)-19-(2,2-diphenylpropylideneamino)-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate (PubChem CID 123905963) has the molecular formula C43H53N3O8 and a molecular weight of 739.91 g/mol. Its IUPAC name is [(4E)-19-(2,2-diphenylpropylideneamino)-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate.

Molecular Properties

• Compound Name: [(4E)-19-(2,2-diphenylpropylideneamino)-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate
• PubChem CID: 123905963
• Molecular Formula: C43H53N3O8
• Molecular Weight: 739.91 g/mol
• Exact Mass: 739.38
• IUPAC Name: [(4E)-19-(2,2-diphenylpropylideneamino)-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate
• SMILES: COC1C=C/C=C(\C)C(=O)Nc2cc(O)c(/N=C\C(C)(c3ccccc3)c3ccccc3)c(c2O)CC(C)CC(OC)C(O)C(C)C=C(C)C1OC(N)=O
• InChI: InChI=1S/C43H53N3O8/c1-26-21-32-37(45-25-43(5,30-16-10-8-11-17-30)31-18-12-9-13-19-31)34(47)24-33(39(32)49)46-41(50)27(2)15-14-20-35(52-6)40(54-42(44)51)29(4)23-28(3)38(48)36(22-26)53-7/h8-20,23-26,28,35-36,38,40,47-49H,21-22H2,1-7H3,(H2,44,51)(H,46,50)/b20-14?,27-15+,29-23?,45-25-
• InChIKey: XLVUKPGOKBIMDT-YEABFNNOSA-N
• XLogP: 7.27
• TPSA: 172.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.91
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_phenol_A(3)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4E)-19-(2,2-diphenylpropylideneamino)-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate?

The IUPAC name of [(4E)-19-(2,2-diphenylpropylideneamino)-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate (CID 123905963) is [(4E)-19-(2,2-diphenylpropylideneamino)-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate.

What is the SMILES notation for [(4E)-19-(2,2-diphenylpropylideneamino)-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate?

The canonical SMILES for [(4E)-19-(2,2-diphenylpropylideneamino)-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate is COC1C=C/C=C(\C)C(=O)Nc2cc(O)c(/N=C\C(C)(c3ccccc3)c3ccccc3)c(c2O)CC(C)CC(OC)C(O)C(C)C=C(C)C1OC(N)=O.

What is the InChIKey of [(4E)-19-(2,2-diphenylpropylideneamino)-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate?

The InChIKey is XLVUKPGOKBIMDT-YEABFNNOSA-N. The full InChI is InChI=1S/C43H53N3O8/c1-26-21-32-37(45-25-43(5,30-16-10-8-11-17-30)31-18-12-9-13-19-31)34(47)24-33(39(32)49)46-41(50)27(2)15-14-20-35(52-6)40(54-42(44)51)29(4)23-28(3)38(48)36(22-26)53-7/h8-20,23-26,28,35-36,38,40,47-49H,21-22H2,1-7H3,(H2,44,51)(H,46,50)/b20-14?,27-15+,29-23?,45-25-.

What are the key properties of [(4E)-19-(2,2-diphenylpropylideneamino)-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate?

[(4E)-19-(2,2-diphenylpropylideneamino)-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate has a molecular weight of 739.91 g/mol, XLogP of 7.27, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(4E)-19-(2,2-diphenylpropylideneamino)-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate is sourced from PubChem (CID 123905963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).