| SpectraBase Compound ID | 4OtFeHlf1IN |
|---|---|
| InChI | InChI=1S/C48H70Br2O2/c1-7-38(8-2)36(3)25-26-37(4)42-29-30-43-41-28-27-39-35-40(31-33-47(39,5)44(41)32-34-48(42,43)6)52-46(51)24-22-20-18-16-14-12-10-9-11-13-15-17-19-21-23-45(49)50/h9-10,23,27,37-38,40-44H,3,7-8,11,13,15,17,19-22,24-26,28-35H2,1-2,4-6H3/b10-9+/t37-,40+,41+,42-,43+,44+,47+,48-/m1/s1 |
| InChIKey | SQQMDZCAPGZEGK-ARLIBASKSA-N |
| Mol Weight | 838.9 g/mol |
| Molecular Formula | C48H70Br2O2 |
| Exact Mass | 836.374257 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 6IDZkDkkELD |
|---|---|
| Name | XESTOSTEROLESTER-OF-18,18-DIBROMO-OCTADECA-(9E,17)-DIENE-5,7-DIYNOIC-ACID |
| Compound Number | 15 |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C48H70Br2O2 |
| InChI | InChI=1S/C48H70Br2O2/c1-7-38(8-2)36(3)25-26-37(4)42-29-30-43-41-28-27-39-35-40(31-33-47(39,5)44(41)32-34-48(42,43)6)52-46(51)24-22-20-18-16-14-12-10-9-11-13-15-17-19-21-23-45(49)50/h9-10,23,27,37-38,40-44H,3,7-8,11,13,15,17,19-22,24-26,28-35H2,1-2,4-6H3/b10-9+/t37-,40+,41+,42-,43+,44+,47+,48-/m1/s1 |
| InChIKey | SQQMDZCAPGZEGK-ARLIBASKSA-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 | 838.891 g/mol |
| Sample ID | 1438 |
| Solvent | C6D6 |