N-[4-(3,4-dimethylphenoxy)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methyldodecanamide

C49H72N2O7 — CID 3588059

About N-[4-(3,4-dimethylphenoxy)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methyldodecanamide

N-[4-(3,4-dimethylphenoxy)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methyldodecanamide (PubChem CID 3588059) has the molecular formula C49H72N2O7 and a molecular weight of 801.12 g/mol. Its IUPAC name is N-[4-(3,4-dimethylphenoxy)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methyldodecanamide.

Molecular Properties

• Compound Name: N-[4-(3,4-dimethylphenoxy)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methyldodecanamide
• PubChem CID: 3588059
• Molecular Formula: C49H72N2O7
• Molecular Weight: 801.12 g/mol
• Exact Mass: 800.53
• IUPAC Name: N-[4-(3,4-dimethylphenoxy)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methyldodecanamide
• SMILES: C=CCOC12Oc3ccc(Oc4ccc(C)c(C)c4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOC)CC1N(C)C(=O)CCCCCCCCCCC)C32
• InChI: InChI=1S/C49H72N2O7/c1-7-9-10-11-12-13-14-15-16-23-46(54)51(5)45-34-43(50-55-6)41-32-37(21-17-19-28-52)40(22-18-20-29-53)47-42-33-39(57-38-25-24-35(3)36(4)31-38)26-27-44(42)58-49(45,48(41)47)56-30-8-2/h8,24-27,31-33,37,40,45,47-48,52-53H,2,7,9-23,28-30,34H2,1,3-6H3
• InChIKey: GLODZHCTILWLHY-UHFFFAOYSA-N
• XLogP: 10.74
• TPSA: 110.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 25
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.12
LogP ≤ 5	10.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 N-[4-(3,4-dimethylphenoxy)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methyldodecanamide?

The IUPAC name of N-[4-(3,4-dimethylphenoxy)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methyldodecanamide (CID 3588059) is N-[4-(3,4-dimethylphenoxy)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methyldodecanamide.

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

The canonical SMILES for N-[4-(3,4-dimethylphenoxy)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methyldodecanamide is C=CCOC12Oc3ccc(Oc4ccc(C)c(C)c4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOC)CC1N(C)C(=O)CCCCCCCCCCC)C32.

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

The InChIKey is GLODZHCTILWLHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H72N2O7/c1-7-9-10-11-12-13-14-15-16-23-46(54)51(5)45-34-43(50-55-6)41-32-37(21-17-19-28-52)40(22-18-20-29-53)47-42-33-39(57-38-25-24-35(3)36(4)31-38)26-27-44(42)58-49(45,48(41)47)56-30-8-2/h8,24-27,31-33,37,40,45,47-48,52-53H,2,7,9-23,28-30,34H2,1,3-6H3.

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

N-[4-(3,4-dimethylphenoxy)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methyldodecanamide has a molecular weight of 801.12 g/mol, XLogP of 10.74, 25 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3,4-dimethylphenoxy)-15,16-bis(4-hydroxybutyl)-12-methoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-methyldodecanamide is sourced from PubChem (CID 3588059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).