![(Z)-(1rs,3rs,5rs,6sr,8rs)-6-[3-(S)-Acetoxy-1-octynyl]-3-phenyl-8-[7-(triphenylmethoxy)-2-heptenyl]dithiabicyclo[3.2.1]heptane](/api/spectrum/Fo6DyAinKhT/structure.png?h=300&w=458 "(Z)-(1rs,3rs,5rs,6sr,8rs)-6-[3-(S)-Acetoxy-1-octynyl]-3-phenyl-8-[7-(triphenylmethoxy)-2-heptenyl]dithiabicyclo[3.2.1]heptane")
| SpectraBase Compound ID | 3PanOmDPaX4 |
|---|---|
| InChI | InChI=1S/C48H54O3S2/c1-3-4-12-31-43(51-37(2)49)34-33-39-36-45-44(46(39)53-47(52-45)38-23-13-8-14-24-38)32-21-6-5-7-22-35-50-48(40-25-15-9-16-26-40,41-27-17-10-18-28-41)42-29-19-11-20-30-42/h6,8-11,13-21,23-30,39,43-47H,3-5,7,12,22,31-32,35-36H2,1-2H3/b21-6-/t39-,43+,44?,45-,46-,47?/m1/s1 |
| InChIKey | IULWWCDFPCPWQQ-PWIVYZEUSA-N |
| Mol Weight | 743.1 g/mol |
| Molecular Formula | C48H54O3S2 |
| Exact Mass | 742.351438 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | Fo6DyAinKhT |
|---|---|
| Name | (Z)-(1rs,3rs,5rs,6sr,8rs)-6-[3-(S)-Acetoxy-1-octynyl]-3-phenyl-8-[7-(triphenylmethoxy)-2-heptenyl]dithiabicyclo[3.2.1]heptane |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 742.351437944 u |
| Formula | C48H54O3S2 |
| InChI | InChI=1S/C48H54O3S2/c1-3-4-12-31-43(51-37(2)49)34-33-39-36-45-44(46(39)53-47(52-45)38-23-13-8-14-24-38)32-21-6-5-7-22-35-50-48(40-25-15-9-16-26-40,41-27-17-10-18-28-41)42-29-19-11-20-30-42/h6,8-11,13-21,23-30,39,43-47H,3-5,7,12,22,31-32,35-36H2,1-2H3/b21-6-/t39-,43+,44?,45-,46-,47?/m1/s1 |
| InChIKey | IULWWCDFPCPWQQ-PWIVYZEUSA-N |
| Molecular Weight | 743.077 g/mol |
| SMILES | [C@]12(SC(S[C@@](C2C\C=C/CCCCOC(C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)(C[C@]1(C#C[C@@](OC(=O)C)(CCCCC)[H])[H])[H])C1=CC=CC=C1)[H] |