[(2E,10E,12E,16Z,18E)-6-hydroxy-3,5,7,9,11,17-hexamethyl-8-oxo-19-(6-oxo-2,3-dihydropyran-2-yl)nonadeca-2,10,12,16,18-pentaenyl] N-[[6-(trifluoromethyl)-2-pyridinyl]methyl]carbamate

C38H49F3N2O6 — CID 145465958

IUPAC[(2E,10E,12E,16Z,18E)-6-hydroxy-3,5,7,9,11,17-hexamethyl-8-oxo-19-(6-oxo-2,3-dihydropyran-2-yl)nonadeca-2,10,12,16,18-pentaenyl] N-[[6-(trifluoromethyl)-2-pyridinyl]methyl]carbamate
SMILESCC(=C/CC/C=C/C(C)=C/C(C)C(=O)C(C)C(O)C(C)C/C(C)=C/COC(=O)NCc1cccc(C(F)(F)F)n1)/C=C/C1CC=CC(=O)O1
InChIInChI=1S/C38H49F3N2O6/c1-25(18-19-32-15-11-17-34(44)49-32)12-8-7-9-13-26(2)22-28(4)35(45)30(6)36(46)29(5)23-27(3)20-21-48-37(47)42-24-31-14-10-16-33(43-31)38(39,40)41/h9-14,16-20,22,28-30,32,36,46H,7-8,15,21,23-24H2,1-6H3,(H,42,47)/b13-9+,19-18+,25-12-,26-22+,27-20+
InChIKeyCIQGRPXREPYWAR-DKJIBZAUSA-N
MW686.81 g/mol
LogP8.16
Rot. Bonds17

About [(2E,10E,12E,16Z,18E)-6-hydroxy-3,5,7,9,11,17-hexamethyl-8-oxo-19-(6-oxo-2,3-dihydropyran-2-yl)nonadeca-2,10,12,16,18-pentaenyl] N-[[6-(trifluoromethyl)-2-pyridinyl]methyl]carbamate

[(2E,10E,12E,16Z,18E)-6-hydroxy-3,5,7,9,11,17-hexamethyl-8-oxo-19-(6-oxo-2,3-dihydropyran-2-yl)nonadeca-2,10,12,16,18-pentaenyl] N-[[6-(trifluoromethyl)-2-pyridinyl]methyl]carbamate (PubChem CID 145465958) has the molecular formula C38H49F3N2O6 and a molecular weight of 686.81 g/mol. Its IUPAC name is [(2E,10E,12E,16Z,18E)-6-hydroxy-3,5,7,9,11,17-hexamethyl-8-oxo-19-(6-oxo-2,3-dihydropyran-2-yl)nonadeca-2,10,12,16,18-pentaenyl] N-[[6-(trifluoromethyl)-2-pyridinyl]methyl]carbamate.

Molecular Properties

Compound Name[(2E,10E,12E,16Z,18E)-6-hydroxy-3,5,7,9,11,17-hexamethyl-8-oxo-19-(6-oxo-2,3-dihydropyran-2-yl)nonadeca-2,10,12,16,18-pentaenyl] N-[[6-(trifluoromethyl)-2-pyridinyl]methyl]carbamate
PubChem CID145465958
Molecular FormulaC38H49F3N2O6
Molecular Weight686.81 g/mol
Exact Mass686.35
IUPAC Name[(2E,10E,12E,16Z,18E)-6-hydroxy-3,5,7,9,11,17-hexamethyl-8-oxo-19-(6-oxo-2,3-dihydropyran-2-yl)nonadeca-2,10,12,16,18-pentaenyl] N-[[6-(trifluoromethyl)-2-pyridinyl]methyl]carbamate
SMILESCC(=C/CC/C=C/C(C)=C/C(C)C(=O)C(C)C(O)C(C)C/C(C)=C/COC(=O)NCc1cccc(C(F)(F)F)n1)/C=C/C1CC=CC(=O)O1
InChIInChI=1S/C38H49F3N2O6/c1-25(18-19-32-15-11-17-34(44)49-32)12-8-7-9-13-26(2)22-28(4)35(45)30(6)36(46)29(5)23-27(3)20-21-48-37(47)42-24-31-14-10-16-33(43-31)38(39,40)41/h9-14,16-20,22,28-30,32,36,46H,7-8,15,21,23-24H2,1-6H3,(H,42,47)/b13-9+,19-18+,25-12-,26-22+,27-20+
InChIKeyCIQGRPXREPYWAR-DKJIBZAUSA-N
XLogP8.16
TPSA114.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.81
LogP ≤ 58.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2E,10E,12E,16Z,18E)-6-hydroxy-3,5,7,9,11,17-hexamethyl-8-oxo-19-(6-oxo-2,3-dihydropyran-2-yl)nonadeca-2,10,12,16,18-pentaenyl] N-[[6-(trifluoromethyl)-2-pyridinyl]methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2E,10E,12E,16Z,18E)-6-hydroxy-3,5,7,9,11,17-hexamethyl-8-oxo-19-(6-oxo-2,3-dihydropyran-2-yl)nonadeca-2,10,12,16,18-pentaenyl] N-[[6-(trifluoromethyl)-2-pyridinyl]methyl]carbamate?
The IUPAC name of [(2E,10E,12E,16Z,18E)-6-hydroxy-3,5,7,9,11,17-hexamethyl-8-oxo-19-(6-oxo-2,3-dihydropyran-2-yl)nonadeca-2,10,12,16,18-pentaenyl] N-[[6-(trifluoromethyl)-2-pyridinyl]methyl]carbamate (CID 145465958) is [(2E,10E,12E,16Z,18E)-6-hydroxy-3,5,7,9,11,17-hexamethyl-8-oxo-19-(6-oxo-2,3-dihydropyran-2-yl)nonadeca-2,10,12,16,18-pentaenyl] N-[[6-(trifluoromethyl)-2-pyridinyl]methyl]carbamate.
What is the SMILES notation for [(2E,10E,12E,16Z,18E)-6-hydroxy-3,5,7,9,11,17-hexamethyl-8-oxo-19-(6-oxo-2,3-dihydropyran-2-yl)nonadeca-2,10,12,16,18-pentaenyl] N-[[6-(trifluoromethyl)-2-pyridinyl]methyl]carbamate?
The canonical SMILES for [(2E,10E,12E,16Z,18E)-6-hydroxy-3,5,7,9,11,17-hexamethyl-8-oxo-19-(6-oxo-2,3-dihydropyran-2-yl)nonadeca-2,10,12,16,18-pentaenyl] N-[[6-(trifluoromethyl)-2-pyridinyl]methyl]carbamate is CC(=C/CC/C=C/C(C)=C/C(C)C(=O)C(C)C(O)C(C)C/C(C)=C/COC(=O)NCc1cccc(C(F)(F)F)n1)/C=C/C1CC=CC(=O)O1.
What is the InChIKey of [(2E,10E,12E,16Z,18E)-6-hydroxy-3,5,7,9,11,17-hexamethyl-8-oxo-19-(6-oxo-2,3-dihydropyran-2-yl)nonadeca-2,10,12,16,18-pentaenyl] N-[[6-(trifluoromethyl)-2-pyridinyl]methyl]carbamate?
The InChIKey is CIQGRPXREPYWAR-DKJIBZAUSA-N. The full InChI is InChI=1S/C38H49F3N2O6/c1-25(18-19-32-15-11-17-34(44)49-32)12-8-7-9-13-26(2)22-28(4)35(45)30(6)36(46)29(5)23-27(3)20-21-48-37(47)42-24-31-14-10-16-33(43-31)38(39,40)41/h9-14,16-20,22,28-30,32,36,46H,7-8,15,21,23-24H2,1-6H3,(H,42,47)/b13-9+,19-18+,25-12-,26-22+,27-20+.
What are the key properties of [(2E,10E,12E,16Z,18E)-6-hydroxy-3,5,7,9,11,17-hexamethyl-8-oxo-19-(6-oxo-2,3-dihydropyran-2-yl)nonadeca-2,10,12,16,18-pentaenyl] N-[[6-(trifluoromethyl)-2-pyridinyl]methyl]carbamate?
[(2E,10E,12E,16Z,18E)-6-hydroxy-3,5,7,9,11,17-hexamethyl-8-oxo-19-(6-oxo-2,3-dihydropyran-2-yl)nonadeca-2,10,12,16,18-pentaenyl] N-[[6-(trifluoromethyl)-2-pyridinyl]methyl]carbamate has a molecular weight of 686.81 g/mol, XLogP of 8.16, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,10E,12E,16Z,18E)-6-hydroxy-3,5,7,9,11,17-hexamethyl-8-oxo-19-(6-oxo-2,3-dihydropyran-2-yl)nonadeca-2,10,12,16,18-pentaenyl] N-[[6-(trifluoromethyl)-2-pyridinyl]methyl]carbamate is sourced from PubChem (CID 145465958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).