| SpectraBase Compound ID | J7EeTUmHsSm |
|---|---|
| InChI | InChI=1S/C27H40O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h13,16-17,20-24H,5-12,14-15H2,1-4H3/t16-,17+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1 |
| InChIKey | AZXZUBZBLNFUPF-CLGLNXEMSA-N |
| Mol Weight | 412.6 g/mol |
| Molecular Formula | C27H40O3 |
| Exact Mass | 412.297745 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | KC8vZRaWOqZ |
|---|---|
| Name | Diosgenone;(25R)-4-spirosten-3-one |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 412.297745145 u |
| Formula | C27H40O3 |
| InChI | InChI=1S/C27H40O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h13,16-17,20-24H,5-12,14-15H2,1-4H3/t16-,17+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1 |
| InChIKey | AZXZUBZBLNFUPF-CLGLNXEMSA-N |
| Molecular Weight | 412.614 g/mol |
| SMILES | C1O[C@@]2(CC[C@]1(C)[H])[C@]([C@@]1([C@]3(CC[C@]4([C@@](CCC5=CC(CC[C@]45C)=O)([C@@]3(C[C@@]1(O2)[H])[H])[H])[H])C)[H])(C)[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.962114 |