SpectraBase Compound ID | 3FXBH970VZi |
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InChI | InChI=1S/C27H33BrO4/c1-16(2)20-14-18-8-11-23-26(3,4)12-5-13-27(23,31)24(29)21(18)15-22(20)32-25(30)17-6-9-19(28)10-7-17/h6-7,9-10,14-16,23-24,29,31H,5,8,11-13H2,1-4H3/t23-,24+,27+/m0/s1 |
InChIKey | DKORYRNJLKIJMW-CLCZQPDDSA-N |
Mol Weight | 501.5 g/mol |
Molecular Formula | C27H33BrO4 |
Exact Mass | 500.156223 g/mol |
SpectraBase Spectrum ID | 41ZgIR37mWH |
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Name | 10-Epimer-13-p-bromobenzoate-pisiferdiol |
Comments | Computed using HOSE algorithm |
Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass | 500.156222539 u |
Formula | C27H33BrO4 |
InChI | InChI=1S/C27H33BrO4/c1-16(2)20-14-18-8-11-23-26(3,4)12-5-13-27(23,31)24(29)21(18)15-22(20)32-25(30)17-6-9-19(28)10-7-17/h6-7,9-10,14-16,23-24,29,31H,5,8,11-13H2,1-4H3/t23-,24+,27+/m0/s1 |
InChIKey | DKORYRNJLKIJMW-CLCZQPDDSA-N |
Molecular Weight | 501.461 g/mol |
SMILES | [C@]12([C@@](C=3C=C(C(C(C)C)=CC3CC[C@]1(C(CCC2)(C)C)[H])OC(C1=CC=C(C=C1)Br)=O)(O)[H])O |