4-[4-(3,4-dimethylphenoxy)-16-(4-hydroxybutyl)-12-phenylmethoxyimino-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

C48H57N3O6S — CID 3965309

About 4-[4-(3,4-dimethylphenoxy)-16-(4-hydroxybutyl)-12-phenylmethoxyimino-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)-16-(4-hydroxybutyl)-12-phenylmethoxyimino-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 3965309) has the molecular formula C48H57N3O6S and a molecular weight of 804.07 g/mol. Its IUPAC name is 4-[4-(3,4-dimethylphenoxy)-16-(4-hydroxybutyl)-12-phenylmethoxyimino-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)-16-(4-hydroxybutyl)-12-phenylmethoxyimino-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: 3965309
• Molecular Formula: C48H57N3O6S
• Molecular Weight: 804.07 g/mol
• Exact Mass: 803.40
• IUPAC Name: 4-[4-(3,4-dimethylphenoxy)-16-(4-hydroxybutyl)-12-phenylmethoxyimino-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(=NOCc4ccccc4)CC1SCCc1cnccn1)C32
• InChI: InChI=1S/C48H57N3O6S/c1-4-25-54-48-45(58-26-20-37-31-49-21-22-50-37)30-43(51-55-32-35-12-6-5-7-13-35)41-28-36(14-8-10-23-52)40(15-9-11-24-53)46(47(41)48)42-29-39(18-19-44(42)57-48)56-38-17-16-33(2)34(3)27-38/h4-7,12-13,16-19,21-22,27-29,31,36,40,45-47,52-53H,1,8-11,14-15,20,23-26,30,32H2,2-3H3
• InChIKey: NYACSPWPTXUQKL-UHFFFAOYSA-N
• XLogP: 9.70
• TPSA: 115.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.07
LogP ≤ 5	9.70
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)-16-(4-hydroxybutyl)-12-phenylmethoxyimino-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)-16-(4-hydroxybutyl)-12-phenylmethoxyimino-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 3965309) is 4-[4-(3,4-dimethylphenoxy)-16-(4-hydroxybutyl)-12-phenylmethoxyimino-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)-16-(4-hydroxybutyl)-12-phenylmethoxyimino-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)-16-(4-hydroxybutyl)-12-phenylmethoxyimino-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(=NOCc4ccccc4)CC1SCCc1cnccn1)C32.

What is the InChIKey of 4-[4-(3,4-dimethylphenoxy)-16-(4-hydroxybutyl)-12-phenylmethoxyimino-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 NYACSPWPTXUQKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H57N3O6S/c1-4-25-54-48-45(58-26-20-37-31-49-21-22-50-37)30-43(51-55-32-35-12-6-5-7-13-35)41-28-36(14-8-10-23-52)40(15-9-11-24-53)46(47(41)48)42-29-39(18-19-44(42)57-48)56-38-17-16-33(2)34(3)27-38/h4-7,12-13,16-19,21-22,27-29,31,36,40,45-47,52-53H,1,8-11,14-15,20,23-26,30,32H2,2-3H3.

What are the key properties of 4-[4-(3,4-dimethylphenoxy)-16-(4-hydroxybutyl)-12-phenylmethoxyimino-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)-16-(4-hydroxybutyl)-12-phenylmethoxyimino-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 804.07 g/mol, XLogP of 9.70, 20 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)-16-(4-hydroxybutyl)-12-phenylmethoxyimino-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 3965309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).