4-[10-[5-(diethoxymethyl)triazol-1-yl]-12-ethoxyimino-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

C39H56N4O8 — CID 3934201

About 4-[10-[5-(diethoxymethyl)triazol-1-yl]-12-ethoxyimino-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-[10-[5-(diethoxymethyl)triazol-1-yl]-12-ethoxyimino-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 3934201) has the molecular formula C39H56N4O8 and a molecular weight of 708.90 g/mol. Its IUPAC name is 4-[10-[5-(diethoxymethyl)triazol-1-yl]-12-ethoxyimino-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-[10-[5-(diethoxymethyl)triazol-1-yl]-12-ethoxyimino-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: 3934201
• Molecular Formula: C39H56N4O8
• Molecular Weight: 708.90 g/mol
• Exact Mass: 708.41
• IUPAC Name: 4-[10-[5-(diethoxymethyl)triazol-1-yl]-12-ethoxyimino-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(n4nncc4C(OCC)OCC)C(OCC=C)(O2)C31
• InChI: InChI=1S/C39H56N4O8/c1-6-21-48-28-17-18-34-31(24-28)36-29(16-12-14-20-45)27(15-11-13-19-44)23-30-32(41-50-10-5)25-35(39(51-34,37(30)36)49-22-7-2)43-33(26-40-42-43)38(46-8-3)47-9-4/h6-7,17-18,23-24,26-27,29,35-38,44-45H,1-2,8-16,19-22,25H2,3-5H3
• InChIKey: OQJIORKICWSUBE-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 138.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 22
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	708.90
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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-[5-(diethoxymethyl)triazol-1-yl]-12-ethoxyimino-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-[10-[5-(diethoxymethyl)triazol-1-yl]-12-ethoxyimino-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 3934201) is 4-[10-[5-(diethoxymethyl)triazol-1-yl]-12-ethoxyimino-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-[10-[5-(diethoxymethyl)triazol-1-yl]-12-ethoxyimino-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-[10-[5-(diethoxymethyl)triazol-1-yl]-12-ethoxyimino-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(n4nncc4C(OCC)OCC)C(OCC=C)(O2)C31.

What is the InChIKey of 4-[10-[5-(diethoxymethyl)triazol-1-yl]-12-ethoxyimino-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 OQJIORKICWSUBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H56N4O8/c1-6-21-48-28-17-18-34-31(24-28)36-29(16-12-14-20-45)27(15-11-13-19-44)23-30-32(41-50-10-5)25-35(39(51-34,37(30)36)49-22-7-2)43-33(26-40-42-43)38(46-8-3)47-9-4/h6-7,17-18,23-24,26-27,29,35-38,44-45H,1-2,8-16,19-22,25H2,3-5H3.

What are the key properties of 4-[10-[5-(diethoxymethyl)triazol-1-yl]-12-ethoxyimino-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-[10-[5-(diethoxymethyl)triazol-1-yl]-12-ethoxyimino-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 708.90 g/mol, XLogP of 6.44, 22 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[10-[5-(diethoxymethyl)triazol-1-yl]-12-ethoxyimino-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 3934201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).