4-[12-ethoxyimino-4-[(2-fluorophenyl)methoxy]-16-(4-hydroxybutyl)-9-prop-2-enoxy-10-(2-pyridin-4-ylethylsulfanyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-15-yl]butan-1-ol

C43H53FN2O6S — CID 4654919

About 4-[12-ethoxyimino-4-[(2-fluorophenyl)methoxy]-16-(4-hydroxybutyl)-9-prop-2-enoxy-10-(2-pyridin-4-ylethylsulfanyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-15-yl]butan-1-ol

4-[12-ethoxyimino-4-[(2-fluorophenyl)methoxy]-16-(4-hydroxybutyl)-9-prop-2-enoxy-10-(2-pyridin-4-ylethylsulfanyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-15-yl]butan-1-ol (PubChem CID 4654919) has the molecular formula C43H53FN2O6S and a molecular weight of 744.97 g/mol. Its IUPAC name is 4-[12-ethoxyimino-4-[(2-fluorophenyl)methoxy]-16-(4-hydroxybutyl)-9-prop-2-enoxy-10-(2-pyridin-4-ylethylsulfanyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-15-yl]butan-1-ol.

Molecular Properties

• Compound Name: 4-[12-ethoxyimino-4-[(2-fluorophenyl)methoxy]-16-(4-hydroxybutyl)-9-prop-2-enoxy-10-(2-pyridin-4-ylethylsulfanyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-15-yl]butan-1-ol
• PubChem CID: 4654919
• Molecular Formula: C43H53FN2O6S
• Molecular Weight: 744.97 g/mol
• Exact Mass: 744.36
• IUPAC Name: 4-[12-ethoxyimino-4-[(2-fluorophenyl)methoxy]-16-(4-hydroxybutyl)-9-prop-2-enoxy-10-(2-pyridin-4-ylethylsulfanyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-15-yl]butan-1-ol
• SMILES: C=CCOC12Oc3ccc(OCc4ccccc4F)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCC)CC1SCCc1ccncc1)C32
• InChI: InChI=1S/C43H53FN2O6S/c1-3-24-50-43-40(53-25-19-30-17-20-45-21-18-30)28-38(46-51-4-2)35-26-31(11-7-9-22-47)34(13-8-10-23-48)41(42(35)43)36-27-33(15-16-39(36)52-43)49-29-32-12-5-6-14-37(32)44/h3,5-6,12,14-18,20-21,26-27,31,34,40-42,47-48H,1,4,7-11,13,19,22-25,28-29H2,2H3
• InChIKey: IVAQYZSINAXCOK-UHFFFAOYSA-N
• XLogP: 8.43
• TPSA: 102.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.97
LogP ≤ 5	8.43
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 4-[12-ethoxyimino-4-[(2-fluorophenyl)methoxy]-16-(4-hydroxybutyl)-9-prop-2-enoxy-10-(2-pyridin-4-ylethylsulfanyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-15-yl]butan-1-ol?

The IUPAC name of 4-[12-ethoxyimino-4-[(2-fluorophenyl)methoxy]-16-(4-hydroxybutyl)-9-prop-2-enoxy-10-(2-pyridin-4-ylethylsulfanyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-15-yl]butan-1-ol (CID 4654919) is 4-[12-ethoxyimino-4-[(2-fluorophenyl)methoxy]-16-(4-hydroxybutyl)-9-prop-2-enoxy-10-(2-pyridin-4-ylethylsulfanyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-15-yl]butan-1-ol.

What is the SMILES notation for 4-[12-ethoxyimino-4-[(2-fluorophenyl)methoxy]-16-(4-hydroxybutyl)-9-prop-2-enoxy-10-(2-pyridin-4-ylethylsulfanyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-15-yl]butan-1-ol?

The canonical SMILES for 4-[12-ethoxyimino-4-[(2-fluorophenyl)methoxy]-16-(4-hydroxybutyl)-9-prop-2-enoxy-10-(2-pyridin-4-ylethylsulfanyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-15-yl]butan-1-ol is C=CCOC12Oc3ccc(OCc4ccccc4F)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCC)CC1SCCc1ccncc1)C32.

What is the InChIKey of 4-[12-ethoxyimino-4-[(2-fluorophenyl)methoxy]-16-(4-hydroxybutyl)-9-prop-2-enoxy-10-(2-pyridin-4-ylethylsulfanyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-15-yl]butan-1-ol?

The InChIKey is IVAQYZSINAXCOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H53FN2O6S/c1-3-24-50-43-40(53-25-19-30-17-20-45-21-18-30)28-38(46-51-4-2)35-26-31(11-7-9-22-47)34(13-8-10-23-48)41(42(35)43)36-27-33(15-16-39(36)52-43)49-29-32-12-5-6-14-37(32)44/h3,5-6,12,14-18,20-21,26-27,31,34,40-42,47-48H,1,4,7-11,13,19,22-25,28-29H2,2H3.

What are the key properties of 4-[12-ethoxyimino-4-[(2-fluorophenyl)methoxy]-16-(4-hydroxybutyl)-9-prop-2-enoxy-10-(2-pyridin-4-ylethylsulfanyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-15-yl]butan-1-ol?

4-[12-ethoxyimino-4-[(2-fluorophenyl)methoxy]-16-(4-hydroxybutyl)-9-prop-2-enoxy-10-(2-pyridin-4-ylethylsulfanyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-15-yl]butan-1-ol has a molecular weight of 744.97 g/mol, XLogP of 8.43, 20 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[12-ethoxyimino-4-[(2-fluorophenyl)methoxy]-16-(4-hydroxybutyl)-9-prop-2-enoxy-10-(2-pyridin-4-ylethylsulfanyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-15-yl]butan-1-ol is sourced from PubChem (CID 4654919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).