| SpectraBase Compound ID | 8CyJoXk8KDb |
|---|---|
| InChI | InChI=1S/C50H70Br2O2/c1-7-40(8-2)38(3)26-27-39(4)45-30-31-46-44-29-28-41-37-43(32-34-49(41,5)47(44)33-35-50(45,46)6)54-48(53)25-21-20-24-42(52)23-19-17-15-13-11-9-10-12-14-16-18-22-36-51/h11-14,22,24,28,36,39-40,43-47H,3,7-10,19-21,23,25-27,29-35,37H2,1-2,4-6H3/b13-11+,14-12+,36-22+,42-24-/t39-,43+,44+,45-,46+,47+,49+,50-/m1/s1 |
| InChIKey | FYNYQCVXFHTNBD-WYUBYKSBSA-N |
| Mol Weight | 862.9 g/mol |
| Molecular Formula | C50H70Br2O2 |
| Exact Mass | 860.374257 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | AZ0iPwuZj44 |
|---|---|
| Name | XESTOSTEROLESTER-OF-6,20-DIBROMO-EICOSA-(5Z,11E,15E,19E)-TETRAENE-9,17-DIYNOIC-ACID |
| Compound Number | 16 |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C50H70Br2O2 |
| InChI | InChI=1S/C50H70Br2O2/c1-7-40(8-2)38(3)26-27-39(4)45-30-31-46-44-29-28-41-37-43(32-34-49(41,5)47(44)33-35-50(45,46)6)54-48(53)25-21-20-24-42(52)23-19-17-15-13-11-9-10-12-14-16-18-22-36-51/h11-14,22,24,28,36,39-40,43-47H,3,7-10,19-21,23,25-27,29-35,37H2,1-2,4-6H3/b13-11+,14-12+,36-22+,42-24-/t39-,43+,44+,45-,46+,47+,49+,50-/m1/s1 |
| InChIKey | FYNYQCVXFHTNBD-WYUBYKSBSA-N |
| Literature Reference Author | M.TANIGUCHI,Y.UCHIO,K.YASUMOTO,T.KUSUMI,T.OOI |
| Literature Reference Citation | CHEM.PHARM.BULL.,56,378(2008) |
| Literature Reference DOI | 10.1248/cpb.56.378 |
| Molecular Weight | 862.913 g/mol |
| Sample ID | 1439 |
| Solvent | C6D6 |