4-cyano-N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-(4-phenylphenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[(4-fluorophenyl)methyl]benzamide

C56H58FN3O7 — CID 6632319

About 4-cyano-N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-(4-phenylphenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[(4-fluorophenyl)methyl]benzamide

4-cyano-N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-(4-phenylphenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[(4-fluorophenyl)methyl]benzamide (PubChem CID 6632319) has the molecular formula C56H58FN3O7 and a molecular weight of 904.09 g/mol. Its IUPAC name is 4-cyano-N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-(4-phenylphenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[(4-fluorophenyl)methyl]benzamide.

Molecular Properties

• Compound Name: 4-cyano-N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-(4-phenylphenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[(4-fluorophenyl)methyl]benzamide
• PubChem CID: 6632319
• Molecular Formula: C56H58FN3O7
• Molecular Weight: 904.09 g/mol
• Exact Mass: 903.43
• IUPAC Name: 4-cyano-N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-(4-phenylphenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[(4-fluorophenyl)methyl]benzamide
• SMILES: C=CCO[C@@]12Oc3ccc(Oc4ccc(-c5ccccc5)cc4)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOCC)C[C@@H]1N(Cc1ccc(F)cc1)C(=O)c1ccc(C#N)cc1)[C@H]32
• InChI: InChI=1S/C56H58FN3O7/c1-3-32-64-56-52(60(37-39-18-24-44(57)25-19-39)55(63)42-20-16-38(36-58)17-21-42)35-50(59-65-4-2)48-33-43(14-8-10-30-61)47(15-9-11-31-62)53(54(48)56)49-34-46(28-29-51(49)67-56)66-45-26-22-41(23-27-45)40-12-6-5-7-13-40/h3,5-7,12-13,16-29,33-34,43,47,52-54,61-62H,1,4,8-11,14-15,30-32,35,37H2,2H3/t43-,47+,52-,53+,54+,56+/m0/s1
• InChIKey: SOKTZESOHQQXBP-BLZHZBKFSA-N
• XLogP: 11.15
• TPSA: 133.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	904.09
LogP ≤ 5	11.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-(4-phenylphenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[(4-fluorophenyl)methyl]benzamide?

The IUPAC name of 4-cyano-N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-(4-phenylphenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[(4-fluorophenyl)methyl]benzamide (CID 6632319) is 4-cyano-N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-(4-phenylphenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[(4-fluorophenyl)methyl]benzamide.

What is the SMILES notation for 4-cyano-N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-(4-phenylphenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[(4-fluorophenyl)methyl]benzamide?

The canonical SMILES for 4-cyano-N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-(4-phenylphenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[(4-fluorophenyl)methyl]benzamide is C=CCO[C@@]12Oc3ccc(Oc4ccc(-c5ccccc5)cc4)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOCC)C[C@@H]1N(Cc1ccc(F)cc1)C(=O)c1ccc(C#N)cc1)[C@H]32.

What is the InChIKey of 4-cyano-N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-(4-phenylphenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[(4-fluorophenyl)methyl]benzamide?

The InChIKey is SOKTZESOHQQXBP-BLZHZBKFSA-N. The full InChI is InChI=1S/C56H58FN3O7/c1-3-32-64-56-52(60(37-39-18-24-44(57)25-19-39)55(63)42-20-16-38(36-58)17-21-42)35-50(59-65-4-2)48-33-43(14-8-10-30-61)47(15-9-11-31-62)53(54(48)56)49-34-46(28-29-51(49)67-56)66-45-26-22-41(23-27-45)40-12-6-5-7-13-40/h3,5-7,12-13,16-29,33-34,43,47,52-54,61-62H,1,4,8-11,14-15,30-32,35,37H2,2H3/t43-,47+,52-,53+,54+,56+/m0/s1.

What are the key properties of 4-cyano-N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-(4-phenylphenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[(4-fluorophenyl)methyl]benzamide?

4-cyano-N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-(4-phenylphenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[(4-fluorophenyl)methyl]benzamide has a molecular weight of 904.09 g/mol, XLogP of 11.15, 20 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyano-N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-(4-phenylphenoxy)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[(4-fluorophenyl)methyl]benzamide is sourced from PubChem (CID 6632319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).