methyl N-[12-ethoxyimino-4-(3-formylphenoxy)-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-propylcarbamate

C41H54N2O9 — CID 4560655

About methyl N-[12-ethoxyimino-4-(3-formylphenoxy)-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-propylcarbamate

methyl N-[12-ethoxyimino-4-(3-formylphenoxy)-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-propylcarbamate (PubChem CID 4560655) has the molecular formula C41H54N2O9 and a molecular weight of 718.89 g/mol. Its IUPAC name is methyl N-[12-ethoxyimino-4-(3-formylphenoxy)-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-propylcarbamate.

Molecular Properties

• Compound Name: methyl N-[12-ethoxyimino-4-(3-formylphenoxy)-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-propylcarbamate
• PubChem CID: 4560655
• Molecular Formula: C41H54N2O9
• Molecular Weight: 718.89 g/mol
• Exact Mass: 718.38
• IUPAC Name: methyl N-[12-ethoxyimino-4-(3-formylphenoxy)-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-propylcarbamate
• SMILES: C=CCOC12Oc3ccc(Oc4cccc(C=O)c4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCC)CC1N(CCC)C(=O)OC)C32
• InChI: InChI=1S/C41H54N2O9/c1-5-19-43(40(47)48-4)37-26-35(42-50-7-3)33-24-29(14-8-10-20-44)32(16-9-11-21-45)38-34-25-31(51-30-15-12-13-28(23-30)27-46)17-18-36(34)52-41(37,39(33)38)49-22-6-2/h6,12-13,15,17-18,23-25,27,29,32,37-39,44-45H,2,5,7-11,14,16,19-22,26H2,1,3-4H3
• InChIKey: GNXYFRKILQWWCG-UHFFFAOYSA-N
• XLogP: 7.42
• TPSA: 136.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.89
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 methyl N-[12-ethoxyimino-4-(3-formylphenoxy)-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-propylcarbamate?

The IUPAC name of methyl N-[12-ethoxyimino-4-(3-formylphenoxy)-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-propylcarbamate (CID 4560655) is methyl N-[12-ethoxyimino-4-(3-formylphenoxy)-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-propylcarbamate.

What is the SMILES notation for methyl N-[12-ethoxyimino-4-(3-formylphenoxy)-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-propylcarbamate?

The canonical SMILES for methyl N-[12-ethoxyimino-4-(3-formylphenoxy)-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-propylcarbamate is C=CCOC12Oc3ccc(Oc4cccc(C=O)c4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCC)CC1N(CCC)C(=O)OC)C32.

What is the InChIKey of methyl N-[12-ethoxyimino-4-(3-formylphenoxy)-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-propylcarbamate?

The InChIKey is GNXYFRKILQWWCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H54N2O9/c1-5-19-43(40(47)48-4)37-26-35(42-50-7-3)33-24-29(14-8-10-20-44)32(16-9-11-21-45)38-34-25-31(51-30-15-12-13-28(23-30)27-46)17-18-36(34)52-41(37,39(33)38)49-22-6-2/h6,12-13,15,17-18,23-25,27,29,32,37-39,44-45H,2,5,7-11,14,16,19-22,26H2,1,3-4H3.

What are the key properties of methyl N-[12-ethoxyimino-4-(3-formylphenoxy)-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-propylcarbamate?

methyl N-[12-ethoxyimino-4-(3-formylphenoxy)-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-propylcarbamate has a molecular weight of 718.89 g/mol, XLogP of 7.42, 19 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[12-ethoxyimino-4-(3-formylphenoxy)-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-propylcarbamate is sourced from PubChem (CID 4560655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).