4-cyano-N-[(1S,9S,10S,15R,16R,17S)-4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylbenzamide

C48H55N3O9 — CID 6631136

About 4-cyano-N-[(1S,9S,10S,15R,16R,17S)-4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylbenzamide

4-cyano-N-[(1S,9S,10S,15R,16R,17S)-4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylbenzamide (PubChem CID 6631136) has the molecular formula C48H55N3O9 and a molecular weight of 817.98 g/mol. Its IUPAC name is 4-cyano-N-[(1S,9S,10S,15R,16R,17S)-4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylbenzamide.

Molecular Properties

• Compound Name: 4-cyano-N-[(1S,9S,10S,15R,16R,17S)-4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylbenzamide
• PubChem CID: 6631136
• Molecular Formula: C48H55N3O9
• Molecular Weight: 817.98 g/mol
• Exact Mass: 817.39
• IUPAC Name: 4-cyano-N-[(1S,9S,10S,15R,16R,17S)-4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylbenzamide
• SMILES: C=CCO[C@@]12Oc3ccc(Oc4cccc(C=O)c4)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOC4CCCCO4)C[C@@H]1N(C)C(=O)c1ccc(C#N)cc1)[C@H]32
• InChI: InChI=1S/C48H55N3O9/c1-3-24-57-48-43(51(2)47(55)34-18-16-32(30-49)17-19-34)29-41(50-60-44-15-6-9-25-56-44)39-27-35(12-4-7-22-52)38(14-5-8-23-53)45(46(39)48)40-28-37(20-21-42(40)59-48)58-36-13-10-11-33(26-36)31-54/h3,10-11,13,16-21,26-28,31,35,38,43-46,52-53H,1,4-9,12,14-15,22-25,29H2,2H3/t35-,38+,43-,44?,45+,46+,48+/m0/s1
• InChIKey: JSZQJCNITSJTIV-GXOQIDLWSA-N
• XLogP: 8.10
• TPSA: 160.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	817.98
LogP ≤ 5	8.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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)-4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylbenzamide?

The IUPAC name of 4-cyano-N-[(1S,9S,10S,15R,16R,17S)-4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylbenzamide (CID 6631136) is 4-cyano-N-[(1S,9S,10S,15R,16R,17S)-4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylbenzamide.

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

The canonical SMILES for 4-cyano-N-[(1S,9S,10S,15R,16R,17S)-4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylbenzamide is C=CCO[C@@]12Oc3ccc(Oc4cccc(C=O)c4)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOC4CCCCO4)C[C@@H]1N(C)C(=O)c1ccc(C#N)cc1)[C@H]32.

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

The InChIKey is JSZQJCNITSJTIV-GXOQIDLWSA-N. The full InChI is InChI=1S/C48H55N3O9/c1-3-24-57-48-43(51(2)47(55)34-18-16-32(30-49)17-19-34)29-41(50-60-44-15-6-9-25-56-44)39-27-35(12-4-7-22-52)38(14-5-8-23-53)45(46(39)48)40-28-37(20-21-42(40)59-48)58-36-13-10-11-33(26-36)31-54/h3,10-11,13,16-21,26-28,31,35,38,43-46,52-53H,1,4-9,12,14-15,22-25,29H2,2H3/t35-,38+,43-,44?,45+,46+,48+/m0/s1.

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

4-cyano-N-[(1S,9S,10S,15R,16R,17S)-4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylbenzamide has a molecular weight of 817.98 g/mol, XLogP of 8.10, 18 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyano-N-[(1S,9S,10S,15R,16R,17S)-4-(3-formylphenoxy)-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylbenzamide is sourced from PubChem (CID 6631136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).