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

C49H52FN3O7 — CID 6627519

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

4-cyano-N-[(4-fluorophenyl)methyl]-N-[(1S,9S,10S,15R,16R,17S)-4-hydroxy-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]benzamide (PubChem CID 6627519) has the molecular formula C49H52FN3O7 and a molecular weight of 813.97 g/mol. Its IUPAC name is 4-cyano-N-[(4-fluorophenyl)methyl]-N-[(1S,9S,10S,15R,16R,17S)-4-hydroxy-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]benzamide.

Molecular Properties

• Compound Name: 4-cyano-N-[(4-fluorophenyl)methyl]-N-[(1S,9S,10S,15R,16R,17S)-4-hydroxy-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]benzamide
• PubChem CID: 6627519
• Molecular Formula: C49H52FN3O7
• Molecular Weight: 813.97 g/mol
• Exact Mass: 813.38
• IUPAC Name: 4-cyano-N-[(4-fluorophenyl)methyl]-N-[(1S,9S,10S,15R,16R,17S)-4-hydroxy-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]benzamide
• SMILES: C=CCO[C@@]12Oc3ccc(O)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOCc4ccccc4)C[C@@H]1N(Cc1ccc(F)cc1)C(=O)c1ccc(C#N)cc1)[C@H]32
• InChI: InChI=1S/C49H52FN3O7/c1-2-26-58-49-45(53(31-34-16-20-38(50)21-17-34)48(57)36-18-14-33(30-51)15-19-36)29-43(52-59-32-35-10-4-3-5-11-35)41-27-37(12-6-8-24-54)40(13-7-9-25-55)46(47(41)49)42-28-39(56)22-23-44(42)60-49/h2-5,10-11,14-23,27-28,37,40,45-47,54-56H,1,6-9,12-13,24-26,29,31-32H2/t37-,40+,45-,46+,47+,49+/m0/s1
• InChIKey: XDWVJVMBAITBOP-PSSCXLDCSA-N
• XLogP: 8.58
• TPSA: 144.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	813.97
LogP ≤ 5	8.58
H-Bond Donors ≤ 5	3
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-[(4-fluorophenyl)methyl]-N-[(1S,9S,10S,15R,16R,17S)-4-hydroxy-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]benzamide?

The IUPAC name of 4-cyano-N-[(4-fluorophenyl)methyl]-N-[(1S,9S,10S,15R,16R,17S)-4-hydroxy-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]benzamide (CID 6627519) is 4-cyano-N-[(4-fluorophenyl)methyl]-N-[(1S,9S,10S,15R,16R,17S)-4-hydroxy-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]benzamide.

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

The canonical SMILES for 4-cyano-N-[(4-fluorophenyl)methyl]-N-[(1S,9S,10S,15R,16R,17S)-4-hydroxy-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]benzamide is C=CCO[C@@]12Oc3ccc(O)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOCc4ccccc4)C[C@@H]1N(Cc1ccc(F)cc1)C(=O)c1ccc(C#N)cc1)[C@H]32.

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

The InChIKey is XDWVJVMBAITBOP-PSSCXLDCSA-N. The full InChI is InChI=1S/C49H52FN3O7/c1-2-26-58-49-45(53(31-34-16-20-38(50)21-17-34)48(57)36-18-14-33(30-51)15-19-36)29-43(52-59-32-35-10-4-3-5-11-35)41-27-37(12-6-8-24-54)40(13-7-9-25-55)46(47(41)49)42-28-39(56)22-23-44(42)60-49/h2-5,10-11,14-23,27-28,37,40,45-47,54-56H,1,6-9,12-13,24-26,29,31-32H2/t37-,40+,45-,46+,47+,49+/m0/s1.

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

4-cyano-N-[(4-fluorophenyl)methyl]-N-[(1S,9S,10S,15R,16R,17S)-4-hydroxy-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]benzamide has a molecular weight of 813.97 g/mol, XLogP of 8.58, 18 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyano-N-[(4-fluorophenyl)methyl]-N-[(1S,9S,10S,15R,16R,17S)-4-hydroxy-15,16-bis(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]benzamide is sourced from PubChem (CID 6627519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).