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

C43H55N3O6S — CID 3986335

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

4-[4-(3,4-dimethylphenoxy)-12-ethoxyimino-16-(4-hydroxybutyl)-9-prop-2-enoxy-10-(2-pyrazin-2-ylethylsulfanyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-15-yl]butan-1-ol (PubChem CID 3986335) has the molecular formula C43H55N3O6S and a molecular weight of 742.00 g/mol. Its IUPAC name is 4-[4-(3,4-dimethylphenoxy)-12-ethoxyimino-16-(4-hydroxybutyl)-9-prop-2-enoxy-10-(2-pyrazin-2-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-[4-(3,4-dimethylphenoxy)-12-ethoxyimino-16-(4-hydroxybutyl)-9-prop-2-enoxy-10-(2-pyrazin-2-ylethylsulfanyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-15-yl]butan-1-ol
• PubChem CID: 3986335
• Molecular Formula: C43H55N3O6S
• Molecular Weight: 742.00 g/mol
• Exact Mass: 741.38
• IUPAC Name: 4-[4-(3,4-dimethylphenoxy)-12-ethoxyimino-16-(4-hydroxybutyl)-9-prop-2-enoxy-10-(2-pyrazin-2-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(Oc4ccc(C)c(C)c4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCC)CC1SCCc1cnccn1)C32
• InChI: InChI=1S/C43H55N3O6S/c1-5-22-49-43-40(53-23-17-32-28-44-18-19-45-32)27-38(46-50-6-2)36-25-31(11-7-9-20-47)35(12-8-10-21-48)41(42(36)43)37-26-34(15-16-39(37)52-43)51-33-14-13-29(3)30(4)24-33/h5,13-16,18-19,24-26,28,31,35,40-42,47-48H,1,6-12,17,20-23,27H2,2-4H3
• InChIKey: CTNROXQTTCVMRS-UHFFFAOYSA-N
• XLogP: 8.52
• TPSA: 115.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.00
LogP ≤ 5	8.52
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 4-[4-(3,4-dimethylphenoxy)-12-ethoxyimino-16-(4-hydroxybutyl)-9-prop-2-enoxy-10-(2-pyrazin-2-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-[4-(3,4-dimethylphenoxy)-12-ethoxyimino-16-(4-hydroxybutyl)-9-prop-2-enoxy-10-(2-pyrazin-2-ylethylsulfanyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-15-yl]butan-1-ol (CID 3986335) is 4-[4-(3,4-dimethylphenoxy)-12-ethoxyimino-16-(4-hydroxybutyl)-9-prop-2-enoxy-10-(2-pyrazin-2-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-[4-(3,4-dimethylphenoxy)-12-ethoxyimino-16-(4-hydroxybutyl)-9-prop-2-enoxy-10-(2-pyrazin-2-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-[4-(3,4-dimethylphenoxy)-12-ethoxyimino-16-(4-hydroxybutyl)-9-prop-2-enoxy-10-(2-pyrazin-2-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(Oc4ccc(C)c(C)c4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCC)CC1SCCc1cnccn1)C32.

What is the InChIKey of 4-[4-(3,4-dimethylphenoxy)-12-ethoxyimino-16-(4-hydroxybutyl)-9-prop-2-enoxy-10-(2-pyrazin-2-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 CTNROXQTTCVMRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H55N3O6S/c1-5-22-49-43-40(53-23-17-32-28-44-18-19-45-32)27-38(46-50-6-2)36-25-31(11-7-9-20-47)35(12-8-10-21-48)41(42(36)43)37-26-34(15-16-39(37)52-43)51-33-14-13-29(3)30(4)24-33/h5,13-16,18-19,24-26,28,31,35,40-42,47-48H,1,6-12,17,20-23,27H2,2-4H3.

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

4-[4-(3,4-dimethylphenoxy)-12-ethoxyimino-16-(4-hydroxybutyl)-9-prop-2-enoxy-10-(2-pyrazin-2-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 742.00 g/mol, XLogP of 8.52, 19 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(3,4-dimethylphenoxy)-12-ethoxyimino-16-(4-hydroxybutyl)-9-prop-2-enoxy-10-(2-pyrazin-2-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 3986335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).