| SpectraBase Compound ID | 1PjMCYia1B6 |
|---|---|
| InChI | InChI=1S/C25H40O3/c1-16(5-10-23(27)28-4)20-8-9-21-19-7-6-17-15-18(26)11-13-24(17,2)22(19)12-14-25(20,21)3/h12,14,16-22,26H,5-11,13,15H2,1-4H3/t16-,17?,18-,19+,20-,21+,22+,24+,25-/m1/s1 |
| InChIKey | BEQJXDZPPMABOO-MYQJVMKHSA-N |
| Mol Weight | 388.6 g/mol |
| Molecular Formula | C25H40O3 |
| Exact Mass | 388.297745 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | KNsfdo4iqW2 |
|---|---|
| Name | 3.alpha.-Hydroxy-11-cholenic acid methyl ester |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 388.297745145 u |
| Formula | C25H40O3 |
| InChI | InChI=1S/C25H40O3/c1-16(5-10-23(27)28-4)20-8-9-21-19-7-6-17-15-18(26)11-13-24(17,2)22(19)12-14-25(20,21)3/h12,14,16-22,26H,5-11,13,15H2,1-4H3/t16-,17?,18-,19+,20-,21+,22+,24+,25-/m1/s1 |
| InChIKey | BEQJXDZPPMABOO-MYQJVMKHSA-N |
| Molecular Weight | 388.592 g/mol |
| SMILES | [C@@]1(CC[C@]2(C(C1)CC[C@@]1([C@@]2(C=C[C@]2([C@]1(CC[C@@]2([C@@](CCC(OC)=O)(C)[H])[H])[H])C)[H])[H])C)(O)[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.950124 |