| SpectraBase Spectrum ID |
51otzH2EePO |
| Name |
17.beta.-Acetoxy-3-methoxy-18-methyl-6-oxa-14-isoestra-1,3,5(10),8(9)-tetraene |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
342.183109313 u |
| Formula |
C21H26O4 |
| InChI |
InChI=1S/C21H26O4/c1-4-21-10-9-15-16-6-5-14(23-3)11-19(16)24-12-17(15)18(21)7-8-20(21)25-13(2)22/h5-6,11,18,20H,4,7-10,12H2,1-3H3/t18-,20+,21?/m1/s1 |
| InChIKey |
VCQUAEBTWIJVOG-LGWYJFNUSA-N |
| Molecular Weight |
342.435 g/mol |
| SMILES |
C12=C(C=3C=CC(=CC3OC2)OC)CCC2([C@@]1(CC[C@@]2(OC(=O)C)[H])[H])CC |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.926504 |
