| SpectraBase Spectrum ID |
9XQG7kt8Jy8 |
| Name |
A-Norestrane-5-acetic acid, 17-hydroxy-3-methyl-, methyl ester, (3.alpha.,5.beta.,17.beta.)- |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
334.250794952 u |
| Formula |
C21H34O3 |
| InChI |
InChI=1S/C21H34O3/c1-13-5-4-6-17-15-9-11-20(2)16(7-8-18(20)22)14(15)10-12-21(13,17)19(23)24-3/h13-18,22H,4-12H2,1-3H3/t13?,14-,15+,16+,17-,18+,20+,21?/m1/s1 |
| InChIKey |
DFEFMFUARXSGTJ-UUHFZDKGSA-N |
| Molecular Weight |
334.500 g/mol |
| SMILES |
C12([C@@]([C@]3(CC[C@]4([C@]([C@@]3(CC2)[H])(CC[C@@]4(O)[H])[H])C)[H])(CCCC1C)[H])C(=O)OC |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.901198 |
