| SpectraBase Spectrum ID |
3mGnXRelU5j |
| Name |
17,17-(Ethylenedioxy)-3-methoxy-11-nor-9,11-seco-1,3,5(10)-estratrien-9.beta.,12-diol |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
348.193673997 u |
| Formula |
C20H28O5 |
| InChI |
InChI=1S/C20H28O5/c1-19(12-21)17(7-8-20(19)24-9-10-25-20)16-5-3-13-11-14(23-2)4-6-15(13)18(16)22/h4,6,11,16-18,21-22H,3,5,7-10,12H2,1-2H3/t16?,17?,18-,19+/m1/s1 |
| InChIKey |
DBZJSMYCYUAELQ-GMNCBBECSA-N |
| Molecular Weight |
348.439 g/mol |
| SMILES |
[C@@]1(C2(OCCO2)CCC1C1[C@@](C=2C=CC(=CC2CC1)OC)(O)[H])(CO)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.896368 |
