| SpectraBase Spectrum ID |
83MWcaVq3PB |
| Name |
(S)-3-Methoxy-17,17-(3-oxathian-2-yl)estra-1,3,5(10)-triene |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
358.196651378 u |
| Formula |
C22H30O2S |
| InChI |
InChI=1S/C22H30O2S/c1-21-10-8-18-17-7-5-16(23-2)14-15(17)4-6-19(18)20(21)9-11-22(21)24-12-3-13-25-22/h5,7,14,18-20H,3-4,6,8-13H2,1-2H3/t18?,19?,20?,21?,22-/m0/s1 |
| InChIKey |
DMYWTUXHSDNKEL-BLJKDTPWSA-N |
| Molecular Weight |
358.540 g/mol |
| SMILES |
C12([C@@]3(SCCCO3)CCC1C1CCC=3C(C1CC2)=CC=C(OC)C3)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.887317 |
