| SpectraBase Spectrum ID |
3YQyGKG4RC |
| Name |
27-nor-9,10-Secocholesta-5,7,10(19)-trien-25-one, 3-hydroxy-, cyclic 1,2-ethanediyl acetal, (3.beta.,5Z,7E)- |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
428.329045274 u |
| Formula |
C28H44O3 |
| InChI |
InChI=1S/C28H44O3/c1-20-9-12-24(29)19-23(20)11-10-22-8-6-15-27(3)25(13-14-26(22)27)21(2)7-5-16-28(4)30-17-18-31-28/h10-11,21,24-26,29H,1,5-9,12-19H2,2-4H3/b22-10+,23-11-/t21-,24+,25-,26+,27-/m1/s1 |
| InChIKey |
OENDLORDYIKLHJ-YMKPWUIQSA-N |
| Molecular Weight |
428.657 g/mol |
| SMILES |
[C@]12([C@](\C(=C\C=C/3C(CC[C@@](C3)(O)[H])=C)CCC1)(CC[C@@]2([C@@](CCCC1(OCCO1)C)(C)[H])[H])[H])C |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.922767 |
