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

C53H64N2O8S — CID 5213278

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

N-[15,16-bis(4-hydroxybutyl)-4-(4-methylsulfanylphenoxy)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-2-(3-methoxyphenyl)-N-propylacetamide (PubChem CID 5213278) has the molecular formula C53H64N2O8S and a molecular weight of 889.17 g/mol. Its IUPAC name is N-[15,16-bis(4-hydroxybutyl)-4-(4-methylsulfanylphenoxy)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-2-(3-methoxyphenyl)-N-propylacetamide.

Molecular Properties

• Compound Name: N-[15,16-bis(4-hydroxybutyl)-4-(4-methylsulfanylphenoxy)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-2-(3-methoxyphenyl)-N-propylacetamide
• PubChem CID: 5213278
• Molecular Formula: C53H64N2O8S
• Molecular Weight: 889.17 g/mol
• Exact Mass: 888.44
• IUPAC Name: N-[15,16-bis(4-hydroxybutyl)-4-(4-methylsulfanylphenoxy)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-2-(3-methoxyphenyl)-N-propylacetamide
• SMILES: C=CCOC12Oc3ccc(Oc4ccc(SC)cc4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCc4ccccc4)CC1N(CCC)C(=O)Cc1cccc(OC)c1)C32
• InChI: InChI=1S/C53H64N2O8S/c1-5-27-55(50(58)32-38-17-14-19-41(31-38)59-3)49-35-47(54-61-36-37-15-8-7-9-16-37)45-33-39(18-10-12-28-56)44(20-11-13-29-57)51-46-34-42(62-40-21-24-43(64-4)25-22-40)23-26-48(46)63-53(49,52(45)51)60-30-6-2/h6-9,14-17,19,21-26,31,33-34,39,44,49,51-52,56-57H,2,5,10-13,18,20,27-30,32,35-36H2,1,3-4H3
• InChIKey: UWBCCNNMTDRXHE-UHFFFAOYSA-N
• XLogP: 10.52
• TPSA: 119.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 23
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	889.17
LogP ≤ 5	10.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of N-[15,16-bis(4-hydroxybutyl)-4-(4-methylsulfanylphenoxy)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-2-(3-methoxyphenyl)-N-propylacetamide (CID 5213278) is N-[15,16-bis(4-hydroxybutyl)-4-(4-methylsulfanylphenoxy)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-2-(3-methoxyphenyl)-N-propylacetamide.

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

The canonical SMILES for N-[15,16-bis(4-hydroxybutyl)-4-(4-methylsulfanylphenoxy)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-2-(3-methoxyphenyl)-N-propylacetamide is C=CCOC12Oc3ccc(Oc4ccc(SC)cc4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCc4ccccc4)CC1N(CCC)C(=O)Cc1cccc(OC)c1)C32.

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

The InChIKey is UWBCCNNMTDRXHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H64N2O8S/c1-5-27-55(50(58)32-38-17-14-19-41(31-38)59-3)49-35-47(54-61-36-37-15-8-7-9-16-37)45-33-39(18-10-12-28-56)44(20-11-13-29-57)51-46-34-42(62-40-21-24-43(64-4)25-22-40)23-26-48(46)63-53(49,52(45)51)60-30-6-2/h6-9,14-17,19,21-26,31,33-34,39,44,49,51-52,56-57H,2,5,10-13,18,20,27-30,32,35-36H2,1,3-4H3.

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

N-[15,16-bis(4-hydroxybutyl)-4-(4-methylsulfanylphenoxy)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-2-(3-methoxyphenyl)-N-propylacetamide has a molecular weight of 889.17 g/mol, XLogP of 10.52, 23 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[15,16-bis(4-hydroxybutyl)-4-(4-methylsulfanylphenoxy)-12-phenylmethoxyimino-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-2-(3-methoxyphenyl)-N-propylacetamide is sourced from PubChem (CID 5213278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).