| SpectraBase Compound ID | 5ZgAm923qzN |
|---|---|
| InChI | InChI=1S/C36H55BrO2/c1-7-27-30-16-15-28-31-18-17-29(24(4)10-8-9-23(2)3)35(31,5)21-19-32(28)36(30,6)22-20-33(27)39-34(38)25-11-13-26(37)14-12-25/h11-14,23-24,27-33H,7-10,15-22H2,1-6H3/t24-,27+,28?,29-,30+,31?,32?,33+,35-,36+/m1/s1 |
| InChIKey | VYMIZIMPGUHNOT-XFJXCJJTSA-N |
| Mol Weight | 599.7 g/mol |
| Molecular Formula | C36H55BrO2 |
| Exact Mass | 598.338544 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | 9WnxODtWIJ1 |
|---|---|
| Name | 4.alpha.-Ethyl-5.alpha.-cholestan-3.beta.-yl 4-bromobenzoate |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C36H55BrO2 |
| InChI | InChI=1S/C36H55BrO2/c1-7-27-30-16-15-28-31-18-17-29(24(4)10-8-9-23(2)3)35(31,5)21-19-32(28)36(30,6)22-20-33(27)39-34(38)25-11-13-26(37)14-12-25/h11-14,23-24,27-33H,7-10,15-22H2,1-6H3/t24-,27+,28?,29-,30+,31?,32?,33+,35-,36+/m1/s1 |
| InChIKey | VYMIZIMPGUHNOT-XFJXCJJTSA-N |
| Molecular Weight | 599.738 g/mol |
| SMILES | [C@@]12(C3C(C4CC[C@@]([C@]4(CC3)C)([C@@](CCCC(C)C)(C)[H])[H])CC[C@]2([C@](CC)([C@@](OC(c2ccc(cc2)Br)=O)(CC1)[H])[H])[H])C |
| SPLASH | splash10-0535-0039000000-56b56eaa4e2710312846 |
| Source of Spectrum | K1-0-3698-11 |
| Synonyms | (3beta,4alpha,5alpha)-4-ethylcholestan-3-yl 4-bromobenzoate |
| Wiley ID | 1589277 |