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

C34H49NO6S — CID 5026036

About 4-[12-ethoxyimino-10-ethylsulfanyl-16-(4-hydroxybutyl)-4,9-bis(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-[12-ethoxyimino-10-ethylsulfanyl-16-(4-hydroxybutyl)-4,9-bis(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 5026036) has the molecular formula C34H49NO6S and a molecular weight of 599.83 g/mol. Its IUPAC name is 4-[12-ethoxyimino-10-ethylsulfanyl-16-(4-hydroxybutyl)-4,9-bis(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-[12-ethoxyimino-10-ethylsulfanyl-16-(4-hydroxybutyl)-4,9-bis(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: 5026036
• Molecular Formula: C34H49NO6S
• Molecular Weight: 599.83 g/mol
• Exact Mass: 599.33
• IUPAC Name: 4-[12-ethoxyimino-10-ethylsulfanyl-16-(4-hydroxybutyl)-4,9-bis(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=CCOc1ccc2c(c1)C1C(CCCCO)C(CCCCO)C=C3C(=NOCC)CC(SCC)C(OCC=C)(O2)C31
• InChI: InChI=1S/C34H49NO6S/c1-5-19-38-25-15-16-30-28(22-25)32-26(14-10-12-18-37)24(13-9-11-17-36)21-27-29(35-40-7-3)23-31(42-8-4)34(41-30,33(27)32)39-20-6-2/h5-6,15-16,21-22,24,26,31-33,36-37H,1-2,7-14,17-20,23H2,3-4H3
• InChIKey: JTGAGVXHHVMCIM-UHFFFAOYSA-N
• XLogP: 6.66
• TPSA: 89.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.83
LogP ≤ 5	6.66
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-[12-ethoxyimino-10-ethylsulfanyl-16-(4-hydroxybutyl)-4,9-bis(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-[12-ethoxyimino-10-ethylsulfanyl-16-(4-hydroxybutyl)-4,9-bis(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 5026036) is 4-[12-ethoxyimino-10-ethylsulfanyl-16-(4-hydroxybutyl)-4,9-bis(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-[12-ethoxyimino-10-ethylsulfanyl-16-(4-hydroxybutyl)-4,9-bis(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-[12-ethoxyimino-10-ethylsulfanyl-16-(4-hydroxybutyl)-4,9-bis(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=CCOc1ccc2c(c1)C1C(CCCCO)C(CCCCO)C=C3C(=NOCC)CC(SCC)C(OCC=C)(O2)C31.

What is the InChIKey of 4-[12-ethoxyimino-10-ethylsulfanyl-16-(4-hydroxybutyl)-4,9-bis(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 JTGAGVXHHVMCIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H49NO6S/c1-5-19-38-25-15-16-30-28(22-25)32-26(14-10-12-18-37)24(13-9-11-17-36)21-27-29(35-40-7-3)23-31(42-8-4)34(41-30,33(27)32)39-20-6-2/h5-6,15-16,21-22,24,26,31-33,36-37H,1-2,7-14,17-20,23H2,3-4H3.

What are the key properties of 4-[12-ethoxyimino-10-ethylsulfanyl-16-(4-hydroxybutyl)-4,9-bis(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-[12-ethoxyimino-10-ethylsulfanyl-16-(4-hydroxybutyl)-4,9-bis(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 599.83 g/mol, XLogP of 6.66, 18 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[12-ethoxyimino-10-ethylsulfanyl-16-(4-hydroxybutyl)-4,9-bis(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 5026036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).