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

C36H45FN4O9 — CID 59854447

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

[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[(4-fluorophenyl)methylcarbamoylamino]-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate (PubChem CID 59854447) has the molecular formula C36H45FN4O9 and a molecular weight of 696.77 g/mol. Its IUPAC name is [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[(4-fluorophenyl)methylcarbamoylamino]-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate.

Molecular Properties

• Compound Name: [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[(4-fluorophenyl)methylcarbamoylamino]-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate
• PubChem CID: 59854447
• Molecular Formula: C36H45FN4O9
• Molecular Weight: 696.77 g/mol
• Exact Mass: 696.32
• IUPAC Name: [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[(4-fluorophenyl)methylcarbamoylamino]-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate
• SMILES: CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NC(=O)NCc3ccc(F)cc3)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O
• InChI: InChI=1S/C36H45FN4O9/c1-19-14-25-30(41-36(47)39-18-23-10-12-24(37)13-11-23)27(42)17-26(32(25)44)40-34(45)20(2)8-7-9-28(48-5)33(50-35(38)46)22(4)16-21(3)31(43)29(15-19)49-6/h7-13,16-17,19,21,28-29,31,33,43H,14-15,18H2,1-6H3,(H2,38,46)(H,40,45)(H2,39,41,47)/b9-7-,20-8+,22-16+/t19-,21+,28+,29+,31-,33+/m1/s1
• InChIKey: RGEOMTFQBGZHPJ-YKNAKQMYSA-N
• XLogP: 3.40
• TPSA: 195.38 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	696.77
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	5
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,8S,9S,10E,12S,13R,14S,16R)-19-[(4-fluorophenyl)methylcarbamoylamino]-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate?

The IUPAC name of [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[(4-fluorophenyl)methylcarbamoylamino]-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate (CID 59854447) is [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[(4-fluorophenyl)methylcarbamoylamino]-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate.

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

The canonical SMILES for [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[(4-fluorophenyl)methylcarbamoylamino]-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate is CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NC(=O)NCc3ccc(F)cc3)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O.

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

The InChIKey is RGEOMTFQBGZHPJ-YKNAKQMYSA-N. The full InChI is InChI=1S/C36H45FN4O9/c1-19-14-25-30(41-36(47)39-18-23-10-12-24(37)13-11-23)27(42)17-26(32(25)44)40-34(45)20(2)8-7-9-28(48-5)33(50-35(38)46)22(4)16-21(3)31(43)29(15-19)49-6/h7-13,16-17,19,21,28-29,31,33,43H,14-15,18H2,1-6H3,(H2,38,46)(H,40,45)(H2,39,41,47)/b9-7-,20-8+,22-16+/t19-,21+,28+,29+,31-,33+/m1/s1.

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

[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[(4-fluorophenyl)methylcarbamoylamino]-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate has a molecular weight of 696.77 g/mol, XLogP of 3.40, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[(4-fluorophenyl)methylcarbamoylamino]-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate is sourced from PubChem (CID 59854447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).