dodecyl 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-propylcarbamate

C52H78N2O8S — CID 4010935

About dodecyl 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-propylcarbamate

dodecyl 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-propylcarbamate (PubChem CID 4010935) has the molecular formula C52H78N2O8S and a molecular weight of 891.27 g/mol. Its IUPAC name is dodecyl 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-propylcarbamate.

Molecular Properties

• Compound Name: dodecyl 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-propylcarbamate
• PubChem CID: 4010935
• Molecular Formula: C52H78N2O8S
• Molecular Weight: 891.27 g/mol
• Exact Mass: 890.55
• IUPAC Name: dodecyl 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-propylcarbamate
• SMILES: C=CCOC12Oc3ccc(Oc4ccc(SC)cc4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCC)CC1N(CCC)C(=O)OCCCCCCCCCCCC)C32
• InChI: InChI=1S/C52H78N2O8S/c1-6-10-11-12-13-14-15-16-17-22-35-58-51(57)54(31-7-2)48-38-46(53-60-9-4)44-36-39(23-18-20-32-55)43(24-19-21-33-56)49-45-37-41(61-40-25-28-42(63-5)29-26-40)27-30-47(45)62-52(48,50(44)49)59-34-8-3/h8,25-30,36-37,39,43,48-50,55-56H,3,6-7,9-24,31-35,38H2,1-2,4-5H3
• InChIKey: BHESEPBJLKWUAO-UHFFFAOYSA-N
• XLogP: 12.62
• TPSA: 119.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 30
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	891.27
LogP ≤ 5	12.62
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 dodecyl 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-propylcarbamate?

The IUPAC name of dodecyl 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-propylcarbamate (CID 4010935) is dodecyl 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-propylcarbamate.

What is the SMILES notation for dodecyl 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-propylcarbamate?

The canonical SMILES for dodecyl 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-propylcarbamate is C=CCOC12Oc3ccc(Oc4ccc(SC)cc4)cc3C3C(CCCCO)C(CCCCO)C=C(C(=NOCC)CC1N(CCC)C(=O)OCCCCCCCCCCCC)C32.

What is the InChIKey of dodecyl 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-propylcarbamate?

The InChIKey is BHESEPBJLKWUAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H78N2O8S/c1-6-10-11-12-13-14-15-16-17-22-35-58-51(57)54(31-7-2)48-38-46(53-60-9-4)44-36-39(23-18-20-32-55)43(24-19-21-33-56)49-45-37-41(61-40-25-28-42(63-5)29-26-40)27-30-47(45)62-52(48,50(44)49)59-34-8-3/h8,25-30,36-37,39,43,48-50,55-56H,3,6-7,9-24,31-35,38H2,1-2,4-5H3.

What are the key properties of dodecyl 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-propylcarbamate?

dodecyl 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-propylcarbamate has a molecular weight of 891.27 g/mol, XLogP of 12.62, 30 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for dodecyl 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-propylcarbamate is sourced from PubChem (CID 4010935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).