| SpectraBase Compound ID | 1b0Si07JO66 |
|---|---|
| InChI | InChI=1S/C29H42O8/c1-8-19(2)15-21(4)16-22(5)29-26(10-12-28(33)37-29)36-27(32)11-9-20(3)17-25(18-35-24(7)31)13-14-34-23(6)30/h8-12,17,21-22,25-26,29H,13-16,18H2,1-7H3/b11-9+,19-8+,20-17+/t21-,22-,25-,26+,29+/m0/s1 |
| InChIKey | XLBSTRNLNMLQMY-VEGBPDQMSA-N |
| Mol Weight | 518.6 g/mol |
| Molecular Formula | C29H42O8 |
| Exact Mass | 518.287968 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | CowcGPwYJMK |
|---|---|
| Name | Rasfonin, 2ac derivative |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 518.287968304 u |
| Formula | C29H42O8 |
| InChI | InChI=1S/C29H42O8/c1-8-19(2)15-21(4)16-22(5)29-26(10-12-28(33)37-29)36-27(32)11-9-20(3)17-25(18-35-24(7)31)13-14-34-23(6)30/h8-12,17,21-22,25-26,29H,13-16,18H2,1-7H3/b11-9+,19-8+,20-17+/t21-,22-,25-,26+,29+/m0/s1 |
| InChIKey | XLBSTRNLNMLQMY-VEGBPDQMSA-N |
| Molecular Weight | 518.647 g/mol |
| SMILES | [C@]1(OC(C=C[C@]1(OC(\C=C\C(=C\[C@@](COC(=O)C)(CCOC(C)=O)[H])C)=O)[H])=O)([C@](C[C@@](C)(C\C(=C\C)C)[H])(C)[H])[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.837681 |