| SpectraBase Spectrum ID |
39y0cbeydCS |
| Name |
3-[(E)-2-[(3S,5R,8R,9S,10S,13R,14S,17R)-10,13-Dimethyl-3,14-bis(oxidanyl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[A]phenanthren-17-yl]ethenyl]-2H-furan-5-one |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
400.261359635 u |
| Formula |
C25H36O4 |
| InChI |
InChI=1S/C25H36O4/c1-23-10-8-19(26)14-18(23)5-6-21-20(23)9-11-24(2)17(7-12-25(21,24)28)4-3-16-13-22(27)29-15-16/h3-4,13,17-21,26,28H,5-12,14-15H2,1-2H3/b4-3+/t17-,18+,19-,20-,21+,23-,24+,25-/m0/s1 |
| InChIKey |
KDQZYZOKONINMK-CPEIHUPKSA-N |
| Molecular Weight |
400.559 g/mol |
| SMILES |
[C@]12([C@](CC[C@@]3([C@]4(CC[C@@](C[C@]4(CC[C@@]23[H])[H])(O)[H])C)[H])([C@@](\C=C\C2=CC(=O)OC2)(CC1)[H])C)O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.855212 |
![3-[(E)-2-[(3S,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,14-bis(oxidanyl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethenyl]-2H-furan-5-one](/api/spectrum/39y0cbeydCS/structure.png?h=300&w=458 "3-[(E)-2-[(3S,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,14-bis(oxidanyl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethenyl]-2H-furan-5-one")
