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

C49H72N2O7S — CID 5124460

About N-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-(4-methylsulfanylphenoxy)-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-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-(4-methylsulfanylphenoxy)-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 5124460) has the molecular formula C49H72N2O7S and a molecular weight of 833.19 g/mol. Its IUPAC name is N-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-(4-methylsulfanylphenoxy)-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-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-(4-methylsulfanylphenoxy)-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: 5124460
• Molecular Formula: C49H72N2O7S
• Molecular Weight: 833.19 g/mol
• Exact Mass: 832.51
• IUPAC Name: N-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-(4-methylsulfanylphenoxy)-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(SC)cc4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCC)CC1N(C)C(=O)CCCCCCCCCCC)C32
• InChI: InChI=1S/C49H72N2O7S/c1-6-9-10-11-12-13-14-15-16-23-46(54)51(4)45-35-43(50-56-8-3)41-33-36(21-17-19-30-52)40(22-18-20-31-53)47-42-34-38(57-37-24-27-39(59-5)28-25-37)26-29-44(42)58-49(45,48(41)47)55-32-7-2/h7,24-29,33-34,36,40,45,47-48,52-53H,2,6,8-23,30-32,35H2,1,3-5H3
• InChIKey: RVEACTSBZIWZJV-UHFFFAOYSA-N
• XLogP: 11.23
• TPSA: 110.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 27
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	833.19
LogP ≤ 5	11.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-(4-methylsulfanylphenoxy)-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-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-(4-methylsulfanylphenoxy)-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 5124460) is N-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-(4-methylsulfanylphenoxy)-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-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-(4-methylsulfanylphenoxy)-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-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-(4-methylsulfanylphenoxy)-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(SC)cc4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCC)CC1N(C)C(=O)CCCCCCCCCCC)C32.

What is the InChIKey of N-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-(4-methylsulfanylphenoxy)-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 RVEACTSBZIWZJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H72N2O7S/c1-6-9-10-11-12-13-14-15-16-23-46(54)51(4)45-35-43(50-56-8-3)41-33-36(21-17-19-30-52)40(22-18-20-31-53)47-42-34-38(57-37-24-27-39(59-5)28-25-37)26-29-44(42)58-49(45,48(41)47)55-32-7-2/h7,24-29,33-34,36,40,45,47-48,52-53H,2,6,8-23,30-32,35H2,1,3-5H3.

What are the key properties of N-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-(4-methylsulfanylphenoxy)-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-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-(4-methylsulfanylphenoxy)-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 833.19 g/mol, XLogP of 11.23, 27 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-(4-methylsulfanylphenoxy)-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 5124460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).