N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-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]-4-cyano-N-[(4-fluorophenyl)methyl]benzamide

C59H62FN3O8 — CID 6635189

About N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-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]-4-cyano-N-[(4-fluorophenyl)methyl]benzamide

N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-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]-4-cyano-N-[(4-fluorophenyl)methyl]benzamide (PubChem CID 6635189) has the molecular formula C59H62FN3O8 and a molecular weight of 960.16 g/mol. Its IUPAC name is N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-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]-4-cyano-N-[(4-fluorophenyl)methyl]benzamide.

Molecular Properties

• Compound Name: N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-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]-4-cyano-N-[(4-fluorophenyl)methyl]benzamide
• PubChem CID: 6635189
• Molecular Formula: C59H62FN3O8
• Molecular Weight: 960.16 g/mol
• Exact Mass: 959.45
• IUPAC Name: N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-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]-4-cyano-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(=NOC4CCCCO4)C[C@@H]1N(Cc1ccc(F)cc1)C(=O)c1ccc(C#N)cc1)[C@H]32
• InChI: InChI=1S/C59H62FN3O8/c1-2-33-68-59-54(63(39-41-19-25-46(60)26-20-41)58(66)44-21-17-40(38-61)18-22-44)37-52(62-71-55-16-8-11-34-67-55)50-35-45(14-6-9-31-64)49(15-7-10-32-65)56(57(50)59)51-36-48(29-30-53(51)70-59)69-47-27-23-43(24-28-47)42-12-4-3-5-13-42/h2-5,12-13,17-30,35-36,45,49,54-57,64-65H,1,6-11,14-16,31-34,37,39H2/t45-,49+,54-,55?,56+,57+,59+/m0/s1
• InChIKey: QGTYZQJEOWYPSJ-UKXANTRCSA-N
• XLogP: 11.66
• TPSA: 143.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	960.16
LogP ≤ 5	11.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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 N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-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]-4-cyano-N-[(4-fluorophenyl)methyl]benzamide?

The IUPAC name of N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-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]-4-cyano-N-[(4-fluorophenyl)methyl]benzamide (CID 6635189) is N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-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]-4-cyano-N-[(4-fluorophenyl)methyl]benzamide.

What is the SMILES notation for N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-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]-4-cyano-N-[(4-fluorophenyl)methyl]benzamide?

The canonical SMILES for N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-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]-4-cyano-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(=NOC4CCCCO4)C[C@@H]1N(Cc1ccc(F)cc1)C(=O)c1ccc(C#N)cc1)[C@H]32.

What is the InChIKey of N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-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]-4-cyano-N-[(4-fluorophenyl)methyl]benzamide?

The InChIKey is QGTYZQJEOWYPSJ-UKXANTRCSA-N. The full InChI is InChI=1S/C59H62FN3O8/c1-2-33-68-59-54(63(39-41-19-25-46(60)26-20-41)58(66)44-21-17-40(38-61)18-22-44)37-52(62-71-55-16-8-11-34-67-55)50-35-45(14-6-9-31-64)49(15-7-10-32-65)56(57(50)59)51-36-48(29-30-53(51)70-59)69-47-27-23-43(24-28-47)42-12-4-3-5-13-42/h2-5,12-13,17-30,35-36,45,49,54-57,64-65H,1,6-11,14-16,31-34,37,39H2/t45-,49+,54-,55?,56+,57+,59+/m0/s1.

What are the key properties of N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-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]-4-cyano-N-[(4-fluorophenyl)methyl]benzamide?

N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-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]-4-cyano-N-[(4-fluorophenyl)methyl]benzamide has a molecular weight of 960.16 g/mol, XLogP of 11.66, 20 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,9S,10S,15R,16R,17S)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-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]-4-cyano-N-[(4-fluorophenyl)methyl]benzamide is sourced from PubChem (CID 6635189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).