ethyl N-[(1S,9S,10S,15R,16R,17S)-4-(3,4-dimethylphenoxy)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-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]carbamate

C47H59FN2O8 — CID 6632182

About ethyl N-[(1S,9S,10S,15R,16R,17S)-4-(3,4-dimethylphenoxy)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-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]carbamate

ethyl N-[(1S,9S,10S,15R,16R,17S)-4-(3,4-dimethylphenoxy)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-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]carbamate (PubChem CID 6632182) has the molecular formula C47H59FN2O8 and a molecular weight of 798.99 g/mol. Its IUPAC name is ethyl N-[(1S,9S,10S,15R,16R,17S)-4-(3,4-dimethylphenoxy)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-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]carbamate.

Molecular Properties

• Compound Name: ethyl N-[(1S,9S,10S,15R,16R,17S)-4-(3,4-dimethylphenoxy)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-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]carbamate
• PubChem CID: 6632182
• Molecular Formula: C47H59FN2O8
• Molecular Weight: 798.99 g/mol
• Exact Mass: 798.43
• IUPAC Name: ethyl N-[(1S,9S,10S,15R,16R,17S)-4-(3,4-dimethylphenoxy)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-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]carbamate
• SMILES: C=CCO[C@@]12Oc3ccc(Oc4ccc(C)c(C)c4)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOCC)C[C@@H]1N(Cc1ccc(F)cc1)C(=O)OCC)[C@H]32
• InChI: InChI=1S/C47H59FN2O8/c1-6-25-55-47-43(50(46(53)54-7-2)30-33-16-18-35(48)19-17-33)29-41(49-56-8-3)39-27-34(13-9-11-23-51)38(14-10-12-24-52)44(45(39)47)40-28-37(21-22-42(40)58-47)57-36-20-15-31(4)32(5)26-36/h6,15-22,26-28,34,38,43-45,51-52H,1,7-14,23-25,29-30H2,2-5H3/t34-,38+,43-,44+,45+,47+/m0/s1
• InChIKey: XUGWGKKBSVMWRK-BBYMQFAASA-N
• XLogP: 9.55
• TPSA: 119.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	798.99
LogP ≤ 5	9.55
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 ethyl N-[(1S,9S,10S,15R,16R,17S)-4-(3,4-dimethylphenoxy)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-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]carbamate?

The IUPAC name of ethyl N-[(1S,9S,10S,15R,16R,17S)-4-(3,4-dimethylphenoxy)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-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]carbamate (CID 6632182) is ethyl N-[(1S,9S,10S,15R,16R,17S)-4-(3,4-dimethylphenoxy)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-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]carbamate.

What is the SMILES notation for ethyl N-[(1S,9S,10S,15R,16R,17S)-4-(3,4-dimethylphenoxy)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-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]carbamate?

The canonical SMILES for ethyl N-[(1S,9S,10S,15R,16R,17S)-4-(3,4-dimethylphenoxy)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-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]carbamate is C=CCO[C@@]12Oc3ccc(Oc4ccc(C)c(C)c4)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOCC)C[C@@H]1N(Cc1ccc(F)cc1)C(=O)OCC)[C@H]32.

What is the InChIKey of ethyl N-[(1S,9S,10S,15R,16R,17S)-4-(3,4-dimethylphenoxy)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-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]carbamate?

The InChIKey is XUGWGKKBSVMWRK-BBYMQFAASA-N. The full InChI is InChI=1S/C47H59FN2O8/c1-6-25-55-47-43(50(46(53)54-7-2)30-33-16-18-35(48)19-17-33)29-41(49-56-8-3)39-27-34(13-9-11-23-51)38(14-10-12-24-52)44(45(39)47)40-28-37(21-22-42(40)58-47)57-36-20-15-31(4)32(5)26-36/h6,15-22,26-28,34,38,43-45,51-52H,1,7-14,23-25,29-30H2,2-5H3/t34-,38+,43-,44+,45+,47+/m0/s1.

What are the key properties of ethyl N-[(1S,9S,10S,15R,16R,17S)-4-(3,4-dimethylphenoxy)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-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]carbamate?

ethyl N-[(1S,9S,10S,15R,16R,17S)-4-(3,4-dimethylphenoxy)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-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]carbamate has a molecular weight of 798.99 g/mol, XLogP of 9.55, 19 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[(1S,9S,10S,15R,16R,17S)-4-(3,4-dimethylphenoxy)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-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]carbamate is sourced from PubChem (CID 6632182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).