| SpectraBase Spectrum ID |
BpZCGwDu8B3 |
| Name |
12.beta.-Hydroxy-5.alpha.-pregnane, butyrate (ester) |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
374.318480590 u |
| Formula |
C25H42O2 |
| InChI |
InChI=1S/C25H42O2/c1-5-9-23(26)27-22-16-21-19(20-14-12-17(6-2)25(20,22)4)13-11-18-10-7-8-15-24(18,21)3/h17-22H,5-16H2,1-4H3 |
| InChIKey |
AWUUIOQUGSWLBD-UHFFFAOYSA-N |
| Molecular Weight |
374.609 g/mol |
| SMILES |
C1CC2C(CC1)(C1C(CC2)C2C(C(C1)OC(=O)CCC)(C(CC)CC2)C)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.935606 |
