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-methylcyclopropanecarboxamide

C41H52N2O8 — CID 3917764

About 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-methylcyclopropanecarboxamide

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-methylcyclopropanecarboxamide (PubChem CID 3917764) has the molecular formula C41H52N2O8 and a molecular weight of 700.87 g/mol. Its IUPAC name is 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-methylcyclopropanecarboxamide.

Molecular Properties

• Compound Name: 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-methylcyclopropanecarboxamide
• PubChem CID: 3917764
• Molecular Formula: C41H52N2O8
• Molecular Weight: 700.87 g/mol
• Exact Mass: 700.37
• IUPAC Name: 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-methylcyclopropanecarboxamide
• SMILES: C=CCOC12Oc3ccc(Oc4cccc(C=O)c4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCC)CC1N(C)C(=O)C1CC1)C32
• InChI: InChI=1S/C41H52N2O8/c1-4-21-48-41-37(43(3)40(47)28-15-16-28)25-35(42-49-5-2)33-23-29(12-6-8-19-44)32(14-7-9-20-45)38(39(33)41)34-24-31(17-18-36(34)51-41)50-30-13-10-11-27(22-30)26-46/h4,10-11,13,17-18,22-24,26,28-29,32,37-39,44-45H,1,5-9,12,14-16,19-21,25H2,2-3H3
• InChIKey: UINUVMINJHENEU-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 127.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.87
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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 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-methylcyclopropanecarboxamide?

The IUPAC name of 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-methylcyclopropanecarboxamide (CID 3917764) is 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-methylcyclopropanecarboxamide.

What is the SMILES notation for 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-methylcyclopropanecarboxamide?

The canonical SMILES for 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-methylcyclopropanecarboxamide is C=CCOC12Oc3ccc(Oc4cccc(C=O)c4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCC)CC1N(C)C(=O)C1CC1)C32.

What is the InChIKey of 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-methylcyclopropanecarboxamide?

The InChIKey is UINUVMINJHENEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H52N2O8/c1-4-21-48-41-37(43(3)40(47)28-15-16-28)25-35(42-49-5-2)33-23-29(12-6-8-19-44)32(14-7-9-20-45)38(39(33)41)34-24-31(17-18-36(34)51-41)50-30-13-10-11-27(22-30)26-46/h4,10-11,13,17-18,22-24,26,28-29,32,37-39,44-45H,1,5-9,12,14-16,19-21,25H2,2-3H3.

What are the key properties of 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-methylcyclopropanecarboxamide?

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-methylcyclopropanecarboxamide has a molecular weight of 700.87 g/mol, XLogP of 6.81, 18 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 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-methylcyclopropanecarboxamide is sourced from PubChem (CID 3917764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).