[15-hydroxy-16-methyl-10-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6-tetracyclo[9.7.0.03,8.012,16]octadeca-3(8),4,6-trienyl] 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carboxylate

C56H74F5N5O7S — CID 137117921

IUPAC[15-hydroxy-16-methyl-10-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6-tetracyclo[9.7.0.03,8.012,16]octadeca-3(8),4,6-trienyl] 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carboxylate
SMILESCC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc(CN3CCN(C(=O)Oc4ccc5c(c4)CC(CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)C4C(CCC6(C)C(O)CCC46)C5)CC3)cc2)c(O)cc1O
InChIInChI=1S/C56H74F5N5O7S/c1-36(2)44-33-45(48(68)34-47(44)67)51-62-63-52(70)66(51)42-16-13-37(14-17-42)35-64-24-26-65(27-25-64)53(71)73-43-18-15-38-30-40-21-23-54(3)46(19-20-49(54)69)50(40)39(31-41(38)32-43)12-9-7-5-4-6-8-10-28-74(72)29-11-22-55(57,58)56(59,60)61/h13-18,32-34,36,39-40,46,49-50,67-69H,4-12,19-31,35H2,1-3H3,(H,63,70)
InChIKeyFDKWZOAWTIXYLW-UHFFFAOYSA-N
MW1056.29 g/mol
LogP11.44
Rot. Bonds20

About [15-hydroxy-16-methyl-10-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6-tetracyclo[9.7.0.03,8.012,16]octadeca-3(8),4,6-trienyl] 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carboxylate

[15-hydroxy-16-methyl-10-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6-tetracyclo[9.7.0.03,8.012,16]octadeca-3(8),4,6-trienyl] 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carboxylate (PubChem CID 137117921) has the molecular formula C56H74F5N5O7S and a molecular weight of 1056.29 g/mol. Its IUPAC name is [15-hydroxy-16-methyl-10-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6-tetracyclo[9.7.0.03,8.012,16]octadeca-3(8),4,6-trienyl] 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name[15-hydroxy-16-methyl-10-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6-tetracyclo[9.7.0.03,8.012,16]octadeca-3(8),4,6-trienyl] 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carboxylate
PubChem CID137117921
Molecular FormulaC56H74F5N5O7S
Molecular Weight1056.29 g/mol
Exact Mass1055.52
IUPAC Name[15-hydroxy-16-methyl-10-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6-tetracyclo[9.7.0.03,8.012,16]octadeca-3(8),4,6-trienyl] 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carboxylate
SMILESCC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc(CN3CCN(C(=O)Oc4ccc5c(c4)CC(CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)C4C(CCC6(C)C(O)CCC46)C5)CC3)cc2)c(O)cc1O
InChIInChI=1S/C56H74F5N5O7S/c1-36(2)44-33-45(48(68)34-47(44)67)51-62-63-52(70)66(51)42-16-13-37(14-17-42)35-64-24-26-65(27-25-64)53(71)73-43-18-15-38-30-40-21-23-54(3)46(19-20-49(54)69)50(40)39(31-41(38)32-43)12-9-7-5-4-6-8-10-28-74(72)29-11-22-55(57,58)56(59,60)61/h13-18,32-34,36,39-40,46,49-50,67-69H,4-12,19-31,35H2,1-3H3,(H,63,70)
InChIKeyFDKWZOAWTIXYLW-UHFFFAOYSA-N
XLogP11.44
TPSA161.22 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001056.29
LogP ≤ 511.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [15-hydroxy-16-methyl-10-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6-tetracyclo[9.7.0.03,8.012,16]octadeca-3(8),4,6-trienyl] 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [15-hydroxy-16-methyl-10-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6-tetracyclo[9.7.0.03,8.012,16]octadeca-3(8),4,6-trienyl] 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of [15-hydroxy-16-methyl-10-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6-tetracyclo[9.7.0.03,8.012,16]octadeca-3(8),4,6-trienyl] 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carboxylate (CID 137117921) is [15-hydroxy-16-methyl-10-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6-tetracyclo[9.7.0.03,8.012,16]octadeca-3(8),4,6-trienyl] 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for [15-hydroxy-16-methyl-10-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6-tetracyclo[9.7.0.03,8.012,16]octadeca-3(8),4,6-trienyl] 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for [15-hydroxy-16-methyl-10-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6-tetracyclo[9.7.0.03,8.012,16]octadeca-3(8),4,6-trienyl] 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carboxylate is CC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc(CN3CCN(C(=O)Oc4ccc5c(c4)CC(CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)C4C(CCC6(C)C(O)CCC46)C5)CC3)cc2)c(O)cc1O.
What is the InChIKey of [15-hydroxy-16-methyl-10-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6-tetracyclo[9.7.0.03,8.012,16]octadeca-3(8),4,6-trienyl] 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carboxylate?
The InChIKey is FDKWZOAWTIXYLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H74F5N5O7S/c1-36(2)44-33-45(48(68)34-47(44)67)51-62-63-52(70)66(51)42-16-13-37(14-17-42)35-64-24-26-65(27-25-64)53(71)73-43-18-15-38-30-40-21-23-54(3)46(19-20-49(54)69)50(40)39(31-41(38)32-43)12-9-7-5-4-6-8-10-28-74(72)29-11-22-55(57,58)56(59,60)61/h13-18,32-34,36,39-40,46,49-50,67-69H,4-12,19-31,35H2,1-3H3,(H,63,70).
What are the key properties of [15-hydroxy-16-methyl-10-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6-tetracyclo[9.7.0.03,8.012,16]octadeca-3(8),4,6-trienyl] 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carboxylate?
[15-hydroxy-16-methyl-10-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6-tetracyclo[9.7.0.03,8.012,16]octadeca-3(8),4,6-trienyl] 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 1056.29 g/mol, XLogP of 11.44, 20 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [15-hydroxy-16-methyl-10-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6-tetracyclo[9.7.0.03,8.012,16]octadeca-3(8),4,6-trienyl] 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 137117921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).