| SpectraBase Compound ID | LnHtT7RVM83 |
|---|---|
| InChI | InChI=1S/C48H69BrO2/c1-7-39(8-2)37(3)25-26-38(4)43-29-30-44-42-28-27-40-36-41(31-33-47(40,5)45(42)32-34-48(43,44)6)51-46(50)24-22-20-18-16-14-12-10-9-11-13-15-17-19-21-23-35-49/h9-10,15,17,23,27,35,38-39,41-45H,3,7-8,11,13,16,18,20,22,24-26,28-34,36H2,1-2,4-6H3/b10-9+,17-15+,35-23+/t38-,41+,42+,43-,44+,45+,47+,48-/m1/s1 |
| InChIKey | VVHZMKFEPZNFTJ-XPBCUSAJSA-N |
| Mol Weight | 758.0 g/mol |
| Molecular Formula | C48H69BrO2 |
| Exact Mass | 756.448094 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | BCNQhON0Z0h |
|---|---|
| Name | XESTOSTEROLESTER-OF-18-BROMO-OCTADECA-(9E,13E,17E)-TRIENE-7,15-DIYNOIC-ACID |
| Compound Number | 14 |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C48H69BrO2 |
| InChI | InChI=1S/C48H69BrO2/c1-7-39(8-2)37(3)25-26-38(4)43-29-30-44-42-28-27-40-36-41(31-33-47(40,5)45(42)32-34-48(43,44)6)51-46(50)24-22-20-18-16-14-12-10-9-11-13-15-17-19-21-23-35-49/h9-10,15,17,23,27,35,38-39,41-45H,3,7-8,11,13,16,18,20,22,24-26,28-34,36H2,1-2,4-6H3/b10-9+,17-15+,35-23+/t38-,41+,42+,43-,44+,45+,47+,48-/m1/s1 |
| InChIKey | VVHZMKFEPZNFTJ-XPBCUSAJSA-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 | 757.979 g/mol |
| Sample ID | 1437 |
| Solvent | C6D6 |