| SpectraBase Spectrum ID |
ADokEDH79fN |
| Name |
(3R,5R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-Butan-2-yl]-3-(2-hydroxyethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[A]phenanthren-12-ol |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
392.329045274 u |
| Formula |
C25H44O3 |
| InChI |
InChI=1S/C25H44O3/c1-5-16(2)20-8-9-21-19-7-6-17-14-18(28-13-12-26)10-11-24(17,3)22(19)15-23(27)25(20,21)4/h16-23,26-27H,5-15H2,1-4H3/t16-,17-,18-,19+,20-,21+,22+,23+,24+,25-/m1/s1 |
| InChIKey |
BPSWOQIIHSTPBP-JAIISETJSA-N |
| Molecular Weight |
392.624 g/mol |
| SMILES |
[C@@]12([C@]([C@@]3(CC[C@]4([C@@]([C@]3(C[C@@]2(O)[H])[H])(CC[C@@](OCCO)(C4)[H])C)[H])[H])(CC[C@@]1([C@@](CC)(C)[H])[H])[H])C |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.872085 |
![(3R,5R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-butan-2-yl]-3-(2-hydroxyethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-ol](/api/spectrum/ADokEDH79fN/structure.png?h=300&w=458 "(3R,5R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-butan-2-yl]-3-(2-hydroxyethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-ol")
