benzyl N-[4-[2-(aziridin-1-yl)ethoxy]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylcarbamate

C46H65N3O8 — CID 3525936

About benzyl N-[4-[2-(aziridin-1-yl)ethoxy]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylcarbamate

benzyl N-[4-[2-(aziridin-1-yl)ethoxy]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylcarbamate (PubChem CID 3525936) has the molecular formula C46H65N3O8 and a molecular weight of 788.04 g/mol. Its IUPAC name is benzyl N-[4-[2-(aziridin-1-yl)ethoxy]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylcarbamate.

Molecular Properties

• Compound Name: benzyl N-[4-[2-(aziridin-1-yl)ethoxy]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylcarbamate
• PubChem CID: 3525936
• Molecular Formula: C46H65N3O8
• Molecular Weight: 788.04 g/mol
• Exact Mass: 787.48
• IUPAC Name: benzyl N-[4-[2-(aziridin-1-yl)ethoxy]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylcarbamate
• SMILES: C=CCOC12Oc3ccc(OCCN4CC4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOC(C)(C)C)CC1N(CCC)C(=O)OCc1ccccc1)C32
• InChI: InChI=1S/C46H65N3O8/c1-6-21-49(44(52)54-32-33-15-9-8-10-16-33)41-31-39(47-57-45(3,4)5)37-29-34(17-11-13-25-50)36(18-12-14-26-51)42-38-30-35(53-28-24-48-22-23-48)19-20-40(38)56-46(41,43(37)42)55-27-7-2/h7-10,15-16,19-20,29-30,34,36,41-43,50-51H,2,6,11-14,17-18,21-28,31-32H2,1,3-5H3
• InChIKey: MDNMNSNLOLAZGY-UHFFFAOYSA-N
• XLogP: 7.86
• TPSA: 122.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.04
LogP ≤ 5	7.86
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[2-(aziridin-1-yl)ethoxy]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylcarbamate?

The IUPAC name of benzyl N-[4-[2-(aziridin-1-yl)ethoxy]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylcarbamate (CID 3525936) is benzyl N-[4-[2-(aziridin-1-yl)ethoxy]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylcarbamate.

What is the SMILES notation for benzyl N-[4-[2-(aziridin-1-yl)ethoxy]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylcarbamate?

The canonical SMILES for benzyl N-[4-[2-(aziridin-1-yl)ethoxy]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylcarbamate is C=CCOC12Oc3ccc(OCCN4CC4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOC(C)(C)C)CC1N(CCC)C(=O)OCc1ccccc1)C32.

What is the InChIKey of benzyl N-[4-[2-(aziridin-1-yl)ethoxy]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylcarbamate?

The InChIKey is MDNMNSNLOLAZGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H65N3O8/c1-6-21-49(44(52)54-32-33-15-9-8-10-16-33)41-31-39(47-57-45(3,4)5)37-29-34(17-11-13-25-50)36(18-12-14-26-51)42-38-30-35(53-28-24-48-22-23-48)19-20-40(38)56-46(41,43(37)42)55-27-7-2/h7-10,15-16,19-20,29-30,34,36,41-43,50-51H,2,6,11-14,17-18,21-28,31-32H2,1,3-5H3.

What are the key properties of benzyl N-[4-[2-(aziridin-1-yl)ethoxy]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylcarbamate?

benzyl N-[4-[2-(aziridin-1-yl)ethoxy]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylcarbamate has a molecular weight of 788.04 g/mol, XLogP of 7.86, 21 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[4-[2-(aziridin-1-yl)ethoxy]-15,16-bis(4-hydroxybutyl)-12-[(2-methylpropan-2-yl)oxyimino]-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylcarbamate is sourced from PubChem (CID 3525936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).