| SpectraBase Spectrum ID |
HrZo1WF40qR |
| Name |
16.alpha.-(3-cyano-2-propenyl)-3-(benzyloxy)estra-1,3,5(10)trien-17.beta.-ol |
| Alternate Name(s) |
(2E)-4-[(16alpha,17beta)-3-(benzyloxy)-17-hydroxyestra-1,3,5(10)-trien-16-yl]-2-butenenitrile |
| CAS Registry Number |
106160-69-4 |
| Comments |
Less than 3 mono-isotopic peaks |
| Copyright |
Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula |
C29H33NO2 |
| InChI |
InChI=1S/C29H33NO2/c1-29-15-14-25-24-13-11-23(32-19-20-7-3-2-4-8-20)17-21(24)10-12-26(25)27(29)18-22(28(29)31)9-5-6-16-30/h2-8,11,13,17,22,25-28,31H,9-10,12,14-15,18-19H2,1H3/b6-5+/t22-,25-,26-,27+,28+,29+/m1/s1 |
| InChIKey |
PUYFUUCQYAOZGL-GOVIPJSSSA-N |
| Molecular Weight |
427.588 g/mol |
| SMILES |
O[C@@]1([C@@]2([C@]([C@@]3(CCc4c([C@]3(CC2)[H])ccc(OCc2ccccc2)c4)[H])(C[C@]1(C\C=C\C#N)[H])[H])C)[H] |
| SPLASH |
splash10-0006-9000000000-86b67e82bcb0a729e407 |
| Source of Spectrum |
J-52-251-8 |
| Wiley ID |
1380479 |
