[(11S)-11-hydroxy-6,16-dimethyl-15-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2,14-trienyl] trifluoromethanesulfonate

C21H27F3O4S — CID 145187121

IUPAC[(11S)-11-hydroxy-6,16-dimethyl-15-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2,14-trienyl] trifluoromethanesulfonate
SMILESCC1CCC2=CC3=CCC4(C)C(OS(=O)(=O)C(F)(F)F)=CCC4[C@@]3(O)CCC2C1
InChIInChI=1S/C21H27F3O4S/c1-13-3-4-14-12-16-8-9-19(2)17(20(16,25)10-7-15(14)11-13)5-6-18(19)28-29(26,27)21(22,23)24/h6,8,12-13,15,17,25H,3-5,7,9-11H2,1-2H3/t13?,15?,17?,19?,20-/m1/s1
InChIKeyXKERCEPDHIOPPH-BJCKHMSMSA-N
MW432.50 g/mol
LogP4.98
Rot. Bonds2

About [(11S)-11-hydroxy-6,16-dimethyl-15-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2,14-trienyl] trifluoromethanesulfonate

[(11S)-11-hydroxy-6,16-dimethyl-15-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2,14-trienyl] trifluoromethanesulfonate (PubChem CID 145187121) has the molecular formula C21H27F3O4S and a molecular weight of 432.50 g/mol. Its IUPAC name is [(11S)-11-hydroxy-6,16-dimethyl-15-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2,14-trienyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(11S)-11-hydroxy-6,16-dimethyl-15-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2,14-trienyl] trifluoromethanesulfonate
PubChem CID145187121
Molecular FormulaC21H27F3O4S
Molecular Weight432.50 g/mol
Exact Mass432.16
IUPAC Name[(11S)-11-hydroxy-6,16-dimethyl-15-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2,14-trienyl] trifluoromethanesulfonate
SMILESCC1CCC2=CC3=CCC4(C)C(OS(=O)(=O)C(F)(F)F)=CCC4[C@@]3(O)CCC2C1
InChIInChI=1S/C21H27F3O4S/c1-13-3-4-14-12-16-8-9-19(2)17(20(16,25)10-7-15(14)11-13)5-6-18(19)28-29(26,27)21(22,23)24/h6,8,12-13,15,17,25H,3-5,7,9-11H2,1-2H3/t13?,15?,17?,19?,20-/m1/s1
InChIKeyXKERCEPDHIOPPH-BJCKHMSMSA-N
XLogP4.98
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(11S)-11-hydroxy-6,16-dimethyl-15-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2,14-trienyl] trifluoromethanesulfonate?
The IUPAC name of [(11S)-11-hydroxy-6,16-dimethyl-15-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2,14-trienyl] trifluoromethanesulfonate (CID 145187121) is [(11S)-11-hydroxy-6,16-dimethyl-15-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2,14-trienyl] trifluoromethanesulfonate.
What is the SMILES notation for [(11S)-11-hydroxy-6,16-dimethyl-15-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2,14-trienyl] trifluoromethanesulfonate?
The canonical SMILES for [(11S)-11-hydroxy-6,16-dimethyl-15-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2,14-trienyl] trifluoromethanesulfonate is CC1CCC2=CC3=CCC4(C)C(OS(=O)(=O)C(F)(F)F)=CCC4[C@@]3(O)CCC2C1.
What is the InChIKey of [(11S)-11-hydroxy-6,16-dimethyl-15-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2,14-trienyl] trifluoromethanesulfonate?
The InChIKey is XKERCEPDHIOPPH-BJCKHMSMSA-N. The full InChI is InChI=1S/C21H27F3O4S/c1-13-3-4-14-12-16-8-9-19(2)17(20(16,25)10-7-15(14)11-13)5-6-18(19)28-29(26,27)21(22,23)24/h6,8,12-13,15,17,25H,3-5,7,9-11H2,1-2H3/t13?,15?,17?,19?,20-/m1/s1.
What are the key properties of [(11S)-11-hydroxy-6,16-dimethyl-15-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2,14-trienyl] trifluoromethanesulfonate?
[(11S)-11-hydroxy-6,16-dimethyl-15-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2,14-trienyl] trifluoromethanesulfonate has a molecular weight of 432.50 g/mol, XLogP of 4.98, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(11S)-11-hydroxy-6,16-dimethyl-15-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2,14-trienyl] trifluoromethanesulfonate is sourced from PubChem (CID 145187121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).