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

C47H59NO6S — CID 3933862

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

4-[10-cyclopentylsulfanyl-4-(3,4-dimethylphenoxy)-16-(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-15-yl]butan-1-ol (PubChem CID 3933862) has the molecular formula C47H59NO6S and a molecular weight of 766.06 g/mol. Its IUPAC name is 4-[10-cyclopentylsulfanyl-4-(3,4-dimethylphenoxy)-16-(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-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-[10-cyclopentylsulfanyl-4-(3,4-dimethylphenoxy)-16-(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-15-yl]butan-1-ol
• PubChem CID: 3933862
• Molecular Formula: C47H59NO6S
• Molecular Weight: 766.06 g/mol
• Exact Mass: 765.41
• IUPAC Name: 4-[10-cyclopentylsulfanyl-4-(3,4-dimethylphenoxy)-16-(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-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)CC1SC1CCCC1)C32
• InChI: InChI=1S/C47H59NO6S/c1-4-26-51-47-44(55-38-17-8-9-18-38)30-42(48-52-31-34-14-6-5-7-15-34)40-28-35(16-10-12-24-49)39(19-11-13-25-50)45(46(40)47)41-29-37(22-23-43(41)54-47)53-36-21-20-32(2)33(3)27-36/h4-7,14-15,20-23,27-29,35,38-39,44-46,49-50H,1,8-13,16-19,24-26,30-31H2,2-3H3
• InChIKey: WSOKWGINRUUDEV-UHFFFAOYSA-N
• XLogP: 10.61
• TPSA: 89.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.06
LogP ≤ 5	10.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[10-cyclopentylsulfanyl-4-(3,4-dimethylphenoxy)-16-(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-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-[10-cyclopentylsulfanyl-4-(3,4-dimethylphenoxy)-16-(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-15-yl]butan-1-ol (CID 3933862) is 4-[10-cyclopentylsulfanyl-4-(3,4-dimethylphenoxy)-16-(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-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-[10-cyclopentylsulfanyl-4-(3,4-dimethylphenoxy)-16-(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-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-[10-cyclopentylsulfanyl-4-(3,4-dimethylphenoxy)-16-(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-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)CC1SC1CCCC1)C32.

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

The InChIKey is WSOKWGINRUUDEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H59NO6S/c1-4-26-51-47-44(55-38-17-8-9-18-38)30-42(48-52-31-34-14-6-5-7-15-34)40-28-35(16-10-12-24-49)39(19-11-13-25-50)45(46(40)47)41-29-37(22-23-43(41)54-47)53-36-21-20-32(2)33(3)27-36/h4-7,14-15,20-23,27-29,35,38-39,44-46,49-50H,1,8-13,16-19,24-26,30-31H2,2-3H3.

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

4-[10-cyclopentylsulfanyl-4-(3,4-dimethylphenoxy)-16-(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-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 766.06 g/mol, XLogP of 10.61, 18 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[10-cyclopentylsulfanyl-4-(3,4-dimethylphenoxy)-16-(4-hydroxybutyl)-12-phenylmethoxyimino-9-prop-2-enoxy-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 3933862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).