N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-4-[(2-fluorophenyl)methoxy]-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]-2-(3-methoxyphenyl)-N-methylacetamide

C46H57FN2O8 — CID 6628881

About N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-4-[(2-fluorophenyl)methoxy]-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]-2-(3-methoxyphenyl)-N-methylacetamide

N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-4-[(2-fluorophenyl)methoxy]-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]-2-(3-methoxyphenyl)-N-methylacetamide (PubChem CID 6628881) has the molecular formula C46H57FN2O8 and a molecular weight of 784.97 g/mol. Its IUPAC name is N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-4-[(2-fluorophenyl)methoxy]-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]-2-(3-methoxyphenyl)-N-methylacetamide.

Molecular Properties

• Compound Name: N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-4-[(2-fluorophenyl)methoxy]-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]-2-(3-methoxyphenyl)-N-methylacetamide
• PubChem CID: 6628881
• Molecular Formula: C46H57FN2O8
• Molecular Weight: 784.97 g/mol
• Exact Mass: 784.41
• IUPAC Name: N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-4-[(2-fluorophenyl)methoxy]-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]-2-(3-methoxyphenyl)-N-methylacetamide
• SMILES: C=CCO[C@@]12Oc3ccc(OCc4ccccc4F)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOCC)C[C@@H]1N(C)C(=O)Cc1cccc(OC)c1)[C@H]32
• InChI: InChI=1S/C46H57FN2O8/c1-5-24-55-46-42(49(3)43(52)26-31-14-13-17-34(25-31)53-4)29-40(48-56-6-2)37-27-32(15-9-11-22-50)36(18-10-12-23-51)44(45(37)46)38-28-35(20-21-41(38)57-46)54-30-33-16-7-8-19-39(33)47/h5,7-8,13-14,16-17,19-21,25,27-28,32,36,42,44-45,50-51H,1,6,9-12,15,18,22-24,26,29-30H2,2-4H3/t32-,36+,42-,44+,45+,46+/m0/s1
• InChIKey: SGFMFOGDNKXSMD-CQGLGUGKSA-N
• XLogP: 7.77
• TPSA: 119.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.97
LogP ≤ 5	7.77
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 N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-4-[(2-fluorophenyl)methoxy]-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]-2-(3-methoxyphenyl)-N-methylacetamide?

The IUPAC name of N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-4-[(2-fluorophenyl)methoxy]-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]-2-(3-methoxyphenyl)-N-methylacetamide (CID 6628881) is N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-4-[(2-fluorophenyl)methoxy]-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]-2-(3-methoxyphenyl)-N-methylacetamide.

What is the SMILES notation for N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-4-[(2-fluorophenyl)methoxy]-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]-2-(3-methoxyphenyl)-N-methylacetamide?

The canonical SMILES for N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-4-[(2-fluorophenyl)methoxy]-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]-2-(3-methoxyphenyl)-N-methylacetamide is C=CCO[C@@]12Oc3ccc(OCc4ccccc4F)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOCC)C[C@@H]1N(C)C(=O)Cc1cccc(OC)c1)[C@H]32.

What is the InChIKey of N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-4-[(2-fluorophenyl)methoxy]-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]-2-(3-methoxyphenyl)-N-methylacetamide?

The InChIKey is SGFMFOGDNKXSMD-CQGLGUGKSA-N. The full InChI is InChI=1S/C46H57FN2O8/c1-5-24-55-46-42(49(3)43(52)26-31-14-13-17-34(25-31)53-4)29-40(48-56-6-2)37-27-32(15-9-11-22-50)36(18-10-12-23-51)44(45(37)46)38-28-35(20-21-41(38)57-46)54-30-33-16-7-8-19-39(33)47/h5,7-8,13-14,16-17,19-21,25,27-28,32,36,42,44-45,50-51H,1,6,9-12,15,18,22-24,26,29-30H2,2-4H3/t32-,36+,42-,44+,45+,46+/m0/s1.

What are the key properties of N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-4-[(2-fluorophenyl)methoxy]-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]-2-(3-methoxyphenyl)-N-methylacetamide?

N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-4-[(2-fluorophenyl)methoxy]-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]-2-(3-methoxyphenyl)-N-methylacetamide has a molecular weight of 784.97 g/mol, XLogP of 7.77, 20 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,9S,10S,15R,16R,17S)-12-ethoxyimino-4-[(2-fluorophenyl)methoxy]-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]-2-(3-methoxyphenyl)-N-methylacetamide is sourced from PubChem (CID 6628881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).