| SpectraBase Compound ID | AKKxboWaFuH |
|---|---|
| InChI | InChI=1S/C27H44O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)12-21-19-6-5-17-11-18(28)8-9-25(17,3)20(19)13-23(29)26(21,24)4/h15-24,28-29H,5-14H2,1-4H3/t15-,16+,17+,18+,19-,20+,21+,22+,23-,24+,25+,26-,27+/m1/s1 |
| InChIKey | BQNMOLSYHYSCMS-WRUWQCAESA-N |
| Mol Weight | 432.6 g/mol |
| Molecular Formula | C27H44O4 |
| Exact Mass | 432.32396 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | DmiFEXZ7F8S |
|---|---|
| Name | Rockogenin;(25R)-5-alpha-spirostan-3-beta,12-beta-diol |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 432.323959893 u |
| Formula | C27H44O4 |
| InChI | InChI=1S/C27H44O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)12-21-19-6-5-17-11-18(28)8-9-25(17,3)20(19)13-23(29)26(21,24)4/h15-24,28-29H,5-14H2,1-4H3/t15-,16+,17+,18+,19-,20+,21+,22+,23-,24+,25+,26-,27+/m1/s1 |
| InChIKey | BQNMOLSYHYSCMS-WRUWQCAESA-N |
| Molecular Weight | 432.645 g/mol |
| SMILES | [C@@]1(O)(CC[C@]2([C@](C1)(CC[C@@]1([C@@]2(C[C@@](O)([C@]2([C@]1(C[C@]1([C@@]2([C@](C)([C@@]2(O1)CC[C@](CO2)(C)[H])[H])[H])[H])[H])C)[H])[H])[H])[H])C)[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.920501 |