[(19R)-19-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]pentyl]-4-oxo-15-hexacyclo[9.8.0.02,8.05,7.05,8.012,17]nonadeca-12(17),13,15-trienyl] cyclohexa-1,5-diene-1-carboxylate

C40H50F5NO3S — CID 143088994

About [(19R)-19-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]pentyl]-4-oxo-15-hexacyclo[9.8.0.02,8.05,7.05,8.012,17]nonadeca-12(17),13,15-trienyl] cyclohexa-1,5-diene-1-carboxylate

[(19R)-19-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]pentyl]-4-oxo-15-hexacyclo[9.8.0.02,8.05,7.05,8.012,17]nonadeca-12(17),13,15-trienyl] cyclohexa-1,5-diene-1-carboxylate (PubChem CID 143088994) has the molecular formula C40H50F5NO3S and a molecular weight of 719.90 g/mol. Its IUPAC name is [(19R)-19-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]pentyl]-4-oxo-15-hexacyclo[9.8.0.02,8.05,7.05,8.012,17]nonadeca-12(17),13,15-trienyl] cyclohexa-1,5-diene-1-carboxylate.

Molecular Properties

• Compound Name: [(19R)-19-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]pentyl]-4-oxo-15-hexacyclo[9.8.0.02,8.05,7.05,8.012,17]nonadeca-12(17),13,15-trienyl] cyclohexa-1,5-diene-1-carboxylate
• PubChem CID: 143088994
• Molecular Formula: C40H50F5NO3S
• Molecular Weight: 719.90 g/mol
• Exact Mass: 719.34
• IUPAC Name: [(19R)-19-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]pentyl]-4-oxo-15-hexacyclo[9.8.0.02,8.05,7.05,8.012,17]nonadeca-12(17),13,15-trienyl] cyclohexa-1,5-diene-1-carboxylate
• SMILES: CN(CCCCCC1Cc2cc(OC(=O)C3=CCCC=C3)ccc2C2CCC34C(CC(=O)C35CC54)C12)CCCSCCCC(F)(F)C(F)(F)F
• InChI: InChI=1S/C40H50F5NO3S/c1-46(19-9-21-50-20-8-16-39(41,42)40(43,44)45)18-7-3-6-12-27-22-28-23-29(49-36(48)26-10-4-2-5-11-26)13-14-30(28)31-15-17-37-32(35(27)31)24-34(47)38(37)25-33(37)38/h4,10-11,13-14,23,27,31-33,35H,2-3,5-9,12,15-22,24-25H2,1H3
• InChIKey: BHNGMCCYKRAHNL-UHFFFAOYSA-N
• XLogP: 9.72
• TPSA: 46.61 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.90
LogP ≤ 5	9.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(19R)-19-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]pentyl]-4-oxo-15-hexacyclo[9.8.0.02,8.05,7.05,8.012,17]nonadeca-12(17),13,15-trienyl] cyclohexa-1,5-diene-1-carboxylate?

The IUPAC name of [(19R)-19-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]pentyl]-4-oxo-15-hexacyclo[9.8.0.02,8.05,7.05,8.012,17]nonadeca-12(17),13,15-trienyl] cyclohexa-1,5-diene-1-carboxylate (CID 143088994) is [(19R)-19-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]pentyl]-4-oxo-15-hexacyclo[9.8.0.02,8.05,7.05,8.012,17]nonadeca-12(17),13,15-trienyl] cyclohexa-1,5-diene-1-carboxylate.

What is the SMILES notation for [(19R)-19-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]pentyl]-4-oxo-15-hexacyclo[9.8.0.02,8.05,7.05,8.012,17]nonadeca-12(17),13,15-trienyl] cyclohexa-1,5-diene-1-carboxylate?

The canonical SMILES for [(19R)-19-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]pentyl]-4-oxo-15-hexacyclo[9.8.0.02,8.05,7.05,8.012,17]nonadeca-12(17),13,15-trienyl] cyclohexa-1,5-diene-1-carboxylate is CN(CCCCCC1Cc2cc(OC(=O)C3=CCCC=C3)ccc2C2CCC34C(CC(=O)C35CC54)C12)CCCSCCCC(F)(F)C(F)(F)F.

What is the InChIKey of [(19R)-19-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]pentyl]-4-oxo-15-hexacyclo[9.8.0.02,8.05,7.05,8.012,17]nonadeca-12(17),13,15-trienyl] cyclohexa-1,5-diene-1-carboxylate?

The InChIKey is BHNGMCCYKRAHNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H50F5NO3S/c1-46(19-9-21-50-20-8-16-39(41,42)40(43,44)45)18-7-3-6-12-27-22-28-23-29(49-36(48)26-10-4-2-5-11-26)13-14-30(28)31-15-17-37-32(35(27)31)24-34(47)38(37)25-33(37)38/h4,10-11,13-14,23,27,31-33,35H,2-3,5-9,12,15-22,24-25H2,1H3.

What are the key properties of [(19R)-19-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]pentyl]-4-oxo-15-hexacyclo[9.8.0.02,8.05,7.05,8.012,17]nonadeca-12(17),13,15-trienyl] cyclohexa-1,5-diene-1-carboxylate?

[(19R)-19-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]pentyl]-4-oxo-15-hexacyclo[9.8.0.02,8.05,7.05,8.012,17]nonadeca-12(17),13,15-trienyl] cyclohexa-1,5-diene-1-carboxylate has a molecular weight of 719.90 g/mol, XLogP of 9.72, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(19R)-19-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]pentyl]-4-oxo-15-hexacyclo[9.8.0.02,8.05,7.05,8.012,17]nonadeca-12(17),13,15-trienyl] cyclohexa-1,5-diene-1-carboxylate is sourced from PubChem (CID 143088994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).