4-[4-[2-(aziridin-1-yl)ethoxy]-12-ethoxyimino-10-ethylsulfanyl-16-(4-hydroxybutyl)-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

C35H52N2O6S — CID 5108405

About 4-[4-[2-(aziridin-1-yl)ethoxy]-12-ethoxyimino-10-ethylsulfanyl-16-(4-hydroxybutyl)-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-[4-[2-(aziridin-1-yl)ethoxy]-12-ethoxyimino-10-ethylsulfanyl-16-(4-hydroxybutyl)-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 5108405) has the molecular formula C35H52N2O6S and a molecular weight of 628.88 g/mol. Its IUPAC name is 4-[4-[2-(aziridin-1-yl)ethoxy]-12-ethoxyimino-10-ethylsulfanyl-16-(4-hydroxybutyl)-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-[4-[2-(aziridin-1-yl)ethoxy]-12-ethoxyimino-10-ethylsulfanyl-16-(4-hydroxybutyl)-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: 5108405
• Molecular Formula: C35H52N2O6S
• Molecular Weight: 628.88 g/mol
• Exact Mass: 628.35
• IUPAC Name: 4-[4-[2-(aziridin-1-yl)ethoxy]-12-ethoxyimino-10-ethylsulfanyl-16-(4-hydroxybutyl)-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(OCCN4CC4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCC)CC1SCC)C32
• InChI: InChI=1S/C35H52N2O6S/c1-4-20-41-35-32(44-6-3)24-30(36-42-5-2)28-22-25(11-7-9-18-38)27(12-8-10-19-39)33(34(28)35)29-23-26(13-14-31(29)43-35)40-21-17-37-15-16-37/h4,13-14,22-23,25,27,32-34,38-39H,1,5-12,15-21,24H2,2-3H3
• InChIKey: BBEVIUBTRDLUMY-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 92.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.88
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(aziridin-1-yl)ethoxy]-12-ethoxyimino-10-ethylsulfanyl-16-(4-hydroxybutyl)-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-[4-[2-(aziridin-1-yl)ethoxy]-12-ethoxyimino-10-ethylsulfanyl-16-(4-hydroxybutyl)-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 5108405) is 4-[4-[2-(aziridin-1-yl)ethoxy]-12-ethoxyimino-10-ethylsulfanyl-16-(4-hydroxybutyl)-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-[4-[2-(aziridin-1-yl)ethoxy]-12-ethoxyimino-10-ethylsulfanyl-16-(4-hydroxybutyl)-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-[4-[2-(aziridin-1-yl)ethoxy]-12-ethoxyimino-10-ethylsulfanyl-16-(4-hydroxybutyl)-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(OCCN4CC4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCC)CC1SCC)C32.

What is the InChIKey of 4-[4-[2-(aziridin-1-yl)ethoxy]-12-ethoxyimino-10-ethylsulfanyl-16-(4-hydroxybutyl)-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 BBEVIUBTRDLUMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H52N2O6S/c1-4-20-41-35-32(44-6-3)24-30(36-42-5-2)28-22-25(11-7-9-18-38)27(12-8-10-19-39)33(34(28)35)29-23-26(13-14-31(29)43-35)40-21-17-37-15-16-37/h4,13-14,22-23,25,27,32-34,38-39H,1,5-12,15-21,24H2,2-3H3.

What are the key properties of 4-[4-[2-(aziridin-1-yl)ethoxy]-12-ethoxyimino-10-ethylsulfanyl-16-(4-hydroxybutyl)-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-[4-[2-(aziridin-1-yl)ethoxy]-12-ethoxyimino-10-ethylsulfanyl-16-(4-hydroxybutyl)-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 628.88 g/mol, XLogP of 5.79, 19 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-(aziridin-1-yl)ethoxy]-12-ethoxyimino-10-ethylsulfanyl-16-(4-hydroxybutyl)-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 5108405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).