| SpectraBase Compound ID | 8wKlnhn9njZ |
|---|---|
| InChI | InChI=1S/C30H50O3/c1-18(2)19-10-15-30(17-31)24(33)16-29(7)20(25(19)30)8-9-22-27(5)13-12-23(32)26(3,4)21(27)11-14-28(22,29)6/h19-25,31-33H,1,8-17H2,2-7H3/t19-,20+,21-,22+,23+,24-,25+,27-,28+,29+,30-/m0/s1 |
| InChIKey | TWKNDDJHVQUEJF-AJZBJTNWSA-N |
| Mol Weight | 458.7 g/mol |
| Molecular Formula | C30H50O3 |
| Exact Mass | 458.375995 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 3ak14qJfTFa |
|---|---|
| Name | 3-alpha,16-beta,28-Trihydroxylup-20-(29)-ene;28-hydroxy-3-epicalenduladiol |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 458.375995467 u |
| Formula | C30H50O3 |
| InChI | InChI=1S/C30H50O3/c1-18(2)19-10-15-30(17-31)24(33)16-29(7)20(25(19)30)8-9-22-27(5)13-12-23(32)26(3,4)21(27)11-14-28(22,29)6/h19-25,31-33H,1,8-17H2,2-7H3/t19-,20+,21-,22+,23+,24-,25+,27-,28+,29+,30-/m0/s1 |
| InChIKey | TWKNDDJHVQUEJF-AJZBJTNWSA-N |
| Molecular Weight | 458.727 g/mol |
| SMILES | [C@]1(O)(CC[C@]2([C@](C1(C)C)(CC[C@]1(C)[C@@]2(CC[C@]2([C@@]1(C)C[C@](O)([C@@]1([C@@]2([C@@](CC1)(C(=C)C)[H])[H])CO)[H])[H])[H])[H])C)[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.910023 |