but-3-enyl N-[4-(dodecylcarbamoyloxy)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[(4-fluorophenyl)methyl]carbamate

C54H78FN3O9 — CID 4214189

About but-3-enyl N-[4-(dodecylcarbamoyloxy)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[(4-fluorophenyl)methyl]carbamate

but-3-enyl N-[4-(dodecylcarbamoyloxy)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[(4-fluorophenyl)methyl]carbamate (PubChem CID 4214189) has the molecular formula C54H78FN3O9 and a molecular weight of 932.23 g/mol. Its IUPAC name is but-3-enyl N-[4-(dodecylcarbamoyloxy)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[(4-fluorophenyl)methyl]carbamate.

Molecular Properties

• Compound Name: but-3-enyl N-[4-(dodecylcarbamoyloxy)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[(4-fluorophenyl)methyl]carbamate
• PubChem CID: 4214189
• Molecular Formula: C54H78FN3O9
• Molecular Weight: 932.23 g/mol
• Exact Mass: 931.57
• IUPAC Name: but-3-enyl N-[4-(dodecylcarbamoyloxy)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[(4-fluorophenyl)methyl]carbamate
• SMILES: C=CCCOC(=O)N(Cc1ccc(F)cc1)C1CC(=NOCC)C2=CC(CCCCO)C(CCCCO)C3c4cc(OC(=O)NCCCCCCCCCCCC)ccc4OC1(OCC=C)C23
• InChI: InChI=1S/C54H78FN3O9/c1-5-9-11-12-13-14-15-16-17-20-31-56-52(61)66-43-29-30-48-46(37-43)50-44(24-19-22-33-60)41(23-18-21-32-59)36-45-47(57-65-8-4)38-49(54(67-48,51(45)50)64-34-7-3)58(53(62)63-35-10-6-2)39-40-25-27-42(55)28-26-40/h6-7,25-30,36-37,41,44,49-51,59-60H,2-3,5,8-24,31-35,38-39H2,1,4H3,(H,56,61)
• InChIKey: GMOYPURCNOYOEO-UHFFFAOYSA-N
• XLogP: 11.70
• TPSA: 148.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 31
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	932.23
LogP ≤ 5	11.70
H-Bond Donors ≤ 5	3
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 but-3-enyl N-[4-(dodecylcarbamoyloxy)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[(4-fluorophenyl)methyl]carbamate?

The IUPAC name of but-3-enyl N-[4-(dodecylcarbamoyloxy)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[(4-fluorophenyl)methyl]carbamate (CID 4214189) is but-3-enyl N-[4-(dodecylcarbamoyloxy)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[(4-fluorophenyl)methyl]carbamate.

What is the SMILES notation for but-3-enyl N-[4-(dodecylcarbamoyloxy)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[(4-fluorophenyl)methyl]carbamate?

The canonical SMILES for but-3-enyl N-[4-(dodecylcarbamoyloxy)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[(4-fluorophenyl)methyl]carbamate is C=CCCOC(=O)N(Cc1ccc(F)cc1)C1CC(=NOCC)C2=CC(CCCCO)C(CCCCO)C3c4cc(OC(=O)NCCCCCCCCCCCC)ccc4OC1(OCC=C)C23.

What is the InChIKey of but-3-enyl N-[4-(dodecylcarbamoyloxy)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[(4-fluorophenyl)methyl]carbamate?

The InChIKey is GMOYPURCNOYOEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H78FN3O9/c1-5-9-11-12-13-14-15-16-17-20-31-56-52(61)66-43-29-30-48-46(37-43)50-44(24-19-22-33-60)41(23-18-21-32-59)36-45-47(57-65-8-4)38-49(54(67-48,51(45)50)64-34-7-3)58(53(62)63-35-10-6-2)39-40-25-27-42(55)28-26-40/h6-7,25-30,36-37,41,44,49-51,59-60H,2-3,5,8-24,31-35,38-39H2,1,4H3,(H,56,61).

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

but-3-enyl N-[4-(dodecylcarbamoyloxy)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[(4-fluorophenyl)methyl]carbamate has a molecular weight of 932.23 g/mol, XLogP of 11.70, 31 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for but-3-enyl N-[4-(dodecylcarbamoyloxy)-12-ethoxyimino-15,16-bis(4-hydroxybutyl)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-[(4-fluorophenyl)methyl]carbamate is sourced from PubChem (CID 4214189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).