| SpectraBase Spectrum ID |
KFMQV8JPpaM |
| Name |
2-Iodo-3-methoxyestra-1,3,5(10)-trien-17-one |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
410.074274979 u |
| Formula |
C19H23IO2 |
| InChI |
InChI=1S/C19H23IO2/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-17(22-2)16(20)10-14(11)12/h9-10,12-13,15H,3-8H2,1-2H3/t12-,13+,15-,19-/m0/s1 |
| InChIKey |
RWMBNCOCPSEYNQ-QPWUGHHJSA-N |
| Molecular Weight |
410.295 g/mol |
| SMILES |
[C@@]12([C@]([C@@]3(CCC4=C([C@]3(CC2)[H])C=C(C(OC)=C4)I)[H])(CCC1=O)[H])C |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.830001 |
