![3-.beta.,6.alpha.-Diacetoxy-7.beta.,15.beta.,17-trihydroxy-11.beta.,16.beta.-epoxy-ent-kaurane [melissoidesins K]](/api/spectrum/IPz6IasPcUI/structure.png?h=300&w=458 "3-.beta.,6.alpha.-Diacetoxy-7.beta.,15.beta.,17-trihydroxy-11.beta.,16.beta.-epoxy-ent-kaurane [melissoidesins K]")
| SpectraBase Compound ID | GrIqYBZTjKI |
|---|---|
| InChI | InChI=1S/C24H36O8/c1-11(26)30-15-6-7-22(5)17-14-8-13-9-23(17,20(29)24(13,10-25)32-14)19(28)16(31-12(2)27)18(22)21(15,3)4/h13-20,25,28-29H,6-10H2,1-5H3/t13-,14-,15+,16-,17+,18-,19+,20+,22+,23-,24+/m1/s1 |
| InChIKey | LCXCHVUBPCXAQS-JDNVWPKTSA-N |
| Mol Weight | 452.5 g/mol |
| Molecular Formula | C24H36O8 |
| Exact Mass | 452.241018 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | IPz6IasPcUI |
|---|---|
| Name | 3-.beta.,6.alpha.-Diacetoxy-7.beta.,15.beta.,17-trihydroxy-11.beta.,16.beta.-epoxy-ent-kaurane [melissoidesins K] |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 452.241018111 u |
| Formula | C24H36O8 |
| InChI | InChI=1S/C24H36O8/c1-11(26)30-15-6-7-22(5)17-14-8-13-9-23(17,20(29)24(13,10-25)32-14)19(28)16(31-12(2)27)18(22)21(15,3)4/h13-20,25,28-29H,6-10H2,1-5H3/t13-,14-,15+,16-,17+,18-,19+,20+,22+,23-,24+/m1/s1 |
| InChIKey | LCXCHVUBPCXAQS-JDNVWPKTSA-N |
| Molecular Weight | 452.544 g/mol |
| SMILES | [C@@]123[C@]([C@]4([C@](C([C@@](OC(=O)C)(CC4)[H])(C)C)([H])[C@]([C@@]1(O)[H])(OC(=O)C)[H])C)([C@@]1(O[C@@]([C@]2(O)[H])(CO)[C@@](C3)(C1)[H])[H])[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.838821 |