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

C48H62N2O8S — CID 3289966

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

benzyl N-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-(2-phenylsulfanylethoxy)-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 3289966) has the molecular formula C48H62N2O8S and a molecular weight of 827.10 g/mol. Its IUPAC name is benzyl N-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-(2-phenylsulfanylethoxy)-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: benzyl N-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-(2-phenylsulfanylethoxy)-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: 3289966
• Molecular Formula: C48H62N2O8S
• Molecular Weight: 827.10 g/mol
• Exact Mass: 826.42
• IUPAC Name: benzyl N-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-(2-phenylsulfanylethoxy)-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(OCCSc4ccccc4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCC)CC1N(CCC)C(=O)OCc1ccccc1)C32
• InChI: InChI=1S/C48H62N2O8S/c1-4-25-50(47(53)55-34-35-17-9-7-10-18-35)44-33-42(49-57-6-3)40-31-36(19-13-15-26-51)39(22-14-16-27-52)45-41-32-37(54-29-30-59-38-20-11-8-12-21-38)23-24-43(41)58-48(44,46(40)45)56-28-5-2/h5,7-12,17-18,20-21,23-24,31-32,36,39,44-46,51-52H,2,4,6,13-16,19,22,25-30,33-34H2,1,3H3
• InChIKey: FPCDVBULCZCXKQ-UHFFFAOYSA-N
• XLogP: 9.56
• TPSA: 119.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 23
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	827.10
LogP ≤ 5	9.56
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 benzyl N-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-(2-phenylsulfanylethoxy)-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 benzyl N-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-(2-phenylsulfanylethoxy)-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 3289966) is benzyl N-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-(2-phenylsulfanylethoxy)-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 benzyl N-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-(2-phenylsulfanylethoxy)-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 benzyl N-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-(2-phenylsulfanylethoxy)-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(OCCSc4ccccc4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCC)CC1N(CCC)C(=O)OCc1ccccc1)C32.

What is the InChIKey of benzyl N-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-(2-phenylsulfanylethoxy)-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 FPCDVBULCZCXKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H62N2O8S/c1-4-25-50(47(53)55-34-35-17-9-7-10-18-35)44-33-42(49-57-6-3)40-31-36(19-13-15-26-51)39(22-14-16-27-52)45-41-32-37(54-29-30-59-38-20-11-8-12-21-38)23-24-43(41)58-48(44,46(40)45)56-28-5-2/h5,7-12,17-18,20-21,23-24,31-32,36,39,44-46,51-52H,2,4,6,13-16,19,22,25-30,33-34H2,1,3H3.

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

benzyl N-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-(2-phenylsulfanylethoxy)-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 827.10 g/mol, XLogP of 9.56, 23 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[12-ethoxyimino-15,16-bis(4-hydroxybutyl)-4-(2-phenylsulfanylethoxy)-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 3289966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).