| SpectraBase Compound ID | 5LfFMjB8pEP |
|---|---|
| InChI | InChI=1S/C38H36F6O6S2/c1-35-17-3-5-29(35)25-7-9-27-21(23(25)15-19-35)11-13-31(49-51(45,46)37(39,40)41)33(27)34-28-10-8-26-24(16-20-36(2)18-4-6-30(26)36)22(28)12-14-32(34)50-52(47,48)38(42,43)44/h7-14,29-30H,3-6,15-20H2,1-2H3/t29-,30-,35+,36+/m1/s1 |
| InChIKey | VNUBVQIRZNBZCX-PQFLWIRSSA-N |
| Mol Weight | 766.8 g/mol |
| Molecular Formula | C38H36F6O6S2 |
| Exact Mass | 766.18575 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | 1H27WqlluLA |
|---|---|
| Name | (Rax)-4,4'-Bis(14-epi-3-trifluoromethylsulfonyloxyestra-1,3,5(10)-6,8-pentaene |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C38H36F6O6S2 |
| InChI | InChI=1S/C38H36F6O6S2/c1-35-17-3-5-29(35)25-7-9-27-21(23(25)15-19-35)11-13-31(49-51(45,46)37(39,40)41)33(27)34-28-10-8-26-24(16-20-36(2)18-4-6-30(26)36)22(28)12-14-32(34)50-52(47,48)38(42,43)44/h7-14,29-30H,3-6,15-20H2,1-2H3/t29-,30-,35+,36+/m1/s1 |
| InChIKey | VNUBVQIRZNBZCX-PQFLWIRSSA-N |
| Molecular Weight | 766.810 g/mol |
| SMILES | C(S(Oc1c(-c2c3c(c4CC[C@]5([C@@](c4cc3)(CCC5)[H])C)ccc2OS(C(F)(F)F)(=O)=O)c2ccc3c(c2cc1)CC[C@@]1(CCC[C@]31[H])C)(=O)=O)(F)(F)F |
| SPLASH | splash10-0159-0001300900-5c1677a5bd7bef70fed6 |
| Source of Spectrum | QC-11-1773-6 |
| Synonyms | (Sa)-4,4'-Bis(14-epi-3-trifluoromethylsulfonyloxyestra-1,3,5(10)-6,8-pentaene Trifluoromethanesulfonic acid [(13S,14S)-13-methyl-4-[(13S,14S)-13-methyl-3-(trifluoromethylsulfonyloxy)-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-4-yl]-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-3-yl] ester [(13S,14S)-13-methyl-4-[(13S,14S)-13-methyl-3-(trifluoromethylsulfonyloxy)-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-4-yl]-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate [(13S,14S)-13-methyl-4-[(13S,14S)-13-methyl-3-(trifluoromethylsulfonyloxy)-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-4-yl]-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-3-yl] tris(fluoranyl)methanesulfonate |
| Wiley ID | 859840 |