7-(9-((4,4,5,5,5-pentafluoropentyl)sulfinyl)nonyl)-3,17β-dihydroxyestra-1,3,5(10)-trien-6-one (Q27272145)

{9-[(17beta)-3,17-Dihydroxy-6-oxoestra-1,3,5(10)-trien-7-yl]nonyl}(4,4,5,5,5-pentafluoropentyl)sulfoniumolate (English)

14 October 2016

chemical formula

C₃₂H₄₅F₅O₄S

1 reference

based on heuristic

inferred from SMILES

canonical SMILES

CC12CCC3C4=CC=C(C=C4C(=O)C(C3C1CCC2O)CCCCCCCCC[S+](CCCC(C(F)(F)F)(F)F)[O-])O

1 reference

7-(9-((4,4,5,5,5-pentafluoropentyl)sulfinyl)nonyl)-3,17β-dihydroxyestra-1,3,5(10)-trien-6-one (English)

14 October 2016

isomeric SMILES

C[C@]12CC[C@@H]3C4=CC=C(C=C4C(=O)C([C@H]3[C@@H]1CC[C@@H]2O)CCCCCCCCC[S+](CCCC(C(F)(F)F)(F)F)[O-])O

1 reference

7-(9-((4,4,5,5,5-pentafluoropentyl)sulfinyl)nonyl)-3,17β-dihydroxyestra-1,3,5(10)-trien-6-one (English)

InChI=1S/C32H45F5O4S/c1-30-17-15-23-22-12-11-21(38)20-25(22)29(40)24(28(23)26(30)13-14-27(30)39)10-7-5-3-2-4-6-8-18-42(41)19-9-16-31(33,34)32(35,36)37/h11-12,20,23-24,26-28,38-39H,2-10,13-19H2,1H3/t23-,24?,26+,27+,28+,30+,42?/m1/s1

14 October 2016

Identifiers

InChI

1 reference

7-(9-((4,4,5,5,5-pentafluoropentyl)sulfinyl)nonyl)-3,17β-dihydroxyestra-1,3,5(10)-trien-6-one (English)

LJHWVATXTHUFLV-LNBIONMZSA-N

14 October 2016

InChIKey

1 reference

7-(9-((4,4,5,5,5-pentafluoropentyl)sulfinyl)nonyl)-3,17β-dihydroxyestra-1,3,5(10)-trien-6-one (English)

14 October 2016

1 reference

matched by identifier from

{9-[(17beta)-3,17-Dihydroxy-6-oxoestra-1,3,5(10)-trien-7-yl]nonyl}(4,4,5,5,5-pentafluoropentyl)sulfoniumolate (English)

14 October 2016

2 references

26 December 2021

InChIKey

LJHWVATXTHUFLV-LNBIONMZSA-N

1 reference

2 references