| SpectraBase Compound ID | 857TezZBJBs |
|---|---|
| InChI | InChI=1S/C33H50O6/c1-20(34)39-25-12-13-30(6)23(29(25,4)5)11-14-31(7)24(30)10-9-21-22-19-28(2,3)15-16-32(22,27(37)38-8)17-18-33(21,31)26(35)36/h9,22-25H,10-19H2,1-8H3,(H,35,36)/t22-,23?,24-,25-,30+,31-,32+,33-/m1/s1 |
| InChIKey | UXLXUYRJAXNDIT-ASKRHYQOSA-N |
| Mol Weight | 542.8 g/mol |
| Molecular Formula | C33H50O6 |
| Exact Mass | 542.360739 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 5XHRp3a6Ghc |
|---|---|
| Name | 3.alpha.-Acetoxyolean-12-ene-27,28-dioic acid - 28-methyl ester |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 542.360739324 u |
| Formula | C33H50O6 |
| InChI | InChI=1S/C33H50O6/c1-20(34)39-25-12-13-30(6)23(29(25,4)5)11-14-31(7)24(30)10-9-21-22-19-28(2,3)15-16-32(22,27(37)38-8)17-18-33(21,31)26(35)36/h9,22-25H,10-19H2,1-8H3,(H,35,36)/t22-,23?,24-,25-,30+,31-,32+,33-/m1/s1 |
| InChIKey | UXLXUYRJAXNDIT-ASKRHYQOSA-N |
| Molecular Weight | 542.757 g/mol |
| SMILES | [C@]12(C([C@]3(CC(C)(C)CC[C@@]3(CC2)C(=O)OC)[H])=CC[C@@]2([C@]3(CC[C@](C(C3CC[C@@]12C)(C)C)(OC(=O)C)[H])C)[H])C(=O)O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.96913 |