| SpectraBase Compound ID | KygJW3TDnsN |
|---|---|
| InChI | InChI=1S/C48H67BrO2/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/h9-10,23,27,35,38-39,41-45H,3,7-8,11,13,15,17,20,22,24-26,28-34,36H2,1-2,4-6H3/b10-9+,35-23+ |
| InChIKey | PJYRWJAPQIUDJF-XGPZPNFQSA-N |
| Mol Weight | 756.0 g/mol |
| Molecular Formula | C48H67BrO2 |
| Exact Mass | 754.432444 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | Fh3fPO26N0C |
|---|---|
| Name | XENOSTERYL-18-BROMOOCTADECA-(9E,17E)-DIENE-5,7,15-TRIYNOATE |
| Compound Number | 3 |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C48H67BrO2 |
| InChI | InChI=1S/C48H67BrO2/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/h9-10,23,27,35,38-39,41-45H,3,7-8,11,13,15,17,20,22,24-26,28-34,36H2,1-2,4-6H3/b10-9+,35-23+ |
| InChIKey | PJYRWJAPQIUDJF-XGPZPNFQSA-N |
| Literature Reference Author | N.G.PHAM,M.S.BUTLER,J.N.A.HOOPER,R.W.MONI,R.J.QUINN |
| Literature Reference Citation | J.NAT.PROD.,62,1439(1999) |
| Literature Reference DOI | 10.1021/np9901635 |
| Molecular Weight | 755.963 g/mol |
| Solvent | CDCl3 |
| Source File Reference | UWCS21672 |