but-3-enyl N-[4-[(2,4-dimethoxyphenyl)carbamoyloxy]-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylcarbamate

C44H59N3O11 — CID 4039111

About but-3-enyl N-[4-[(2,4-dimethoxyphenyl)carbamoyloxy]-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylcarbamate

but-3-enyl N-[4-[(2,4-dimethoxyphenyl)carbamoyloxy]-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylcarbamate (PubChem CID 4039111) has the molecular formula C44H59N3O11 and a molecular weight of 805.97 g/mol. Its IUPAC name is but-3-enyl N-[4-[(2,4-dimethoxyphenyl)carbamoyloxy]-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: but-3-enyl N-[4-[(2,4-dimethoxyphenyl)carbamoyloxy]-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylcarbamate
• PubChem CID: 4039111
• Molecular Formula: C44H59N3O11
• Molecular Weight: 805.97 g/mol
• Exact Mass: 805.41
• IUPAC Name: but-3-enyl N-[4-[(2,4-dimethoxyphenyl)carbamoyloxy]-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylcarbamate
• SMILES: C=CCCOC(=O)N(C)C1CC(=NOCC)C2=CC(CCCCO)C(CCCCO)C3c4cc(OC(=O)Nc5ccc(OC)cc5OC)ccc4OC1(OCC=C)C23
• InChI: InChI=1S/C44H59N3O11/c1-7-10-24-54-43(51)47(4)39-28-36(46-56-9-3)33-25-29(15-11-13-21-48)32(16-12-14-22-49)40-34-26-31(18-20-37(34)58-44(39,41(33)40)55-23-8-2)57-42(50)45-35-19-17-30(52-5)27-38(35)53-6/h7-8,17-20,25-27,29,32,39-41,48-49H,1-2,9-16,21-24,28H2,3-6H3,(H,45,50)
• InChIKey: SHBGCJDOHNWBBZ-UHFFFAOYSA-N
• XLogP: 7.61
• TPSA: 166.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	805.97
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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 but-3-enyl N-[4-[(2,4-dimethoxyphenyl)carbamoyloxy]-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylcarbamate?

The IUPAC name of but-3-enyl N-[4-[(2,4-dimethoxyphenyl)carbamoyloxy]-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylcarbamate (CID 4039111) is but-3-enyl N-[4-[(2,4-dimethoxyphenyl)carbamoyloxy]-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylcarbamate.

What is the SMILES notation for but-3-enyl N-[4-[(2,4-dimethoxyphenyl)carbamoyloxy]-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylcarbamate?

The canonical SMILES for but-3-enyl N-[4-[(2,4-dimethoxyphenyl)carbamoyloxy]-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylcarbamate is C=CCCOC(=O)N(C)C1CC(=NOCC)C2=CC(CCCCO)C(CCCCO)C3c4cc(OC(=O)Nc5ccc(OC)cc5OC)ccc4OC1(OCC=C)C23.

What is the InChIKey of but-3-enyl N-[4-[(2,4-dimethoxyphenyl)carbamoyloxy]-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylcarbamate?

The InChIKey is SHBGCJDOHNWBBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H59N3O11/c1-7-10-24-54-43(51)47(4)39-28-36(46-56-9-3)33-25-29(15-11-13-21-48)32(16-12-14-22-49)40-34-26-31(18-20-37(34)58-44(39,41(33)40)55-23-8-2)57-42(50)45-35-19-17-30(52-5)27-38(35)53-6/h7-8,17-20,25-27,29,32,39-41,48-49H,1-2,9-16,21-24,28H2,3-6H3,(H,45,50).

What are the key properties of but-3-enyl N-[4-[(2,4-dimethoxyphenyl)carbamoyloxy]-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylcarbamate?

but-3-enyl N-[4-[(2,4-dimethoxyphenyl)carbamoyloxy]-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylcarbamate has a molecular weight of 805.97 g/mol, XLogP of 7.61, 21 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for but-3-enyl N-[4-[(2,4-dimethoxyphenyl)carbamoyloxy]-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methylcarbamate is sourced from PubChem (CID 4039111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).