| SpectraBase Compound ID | 1VA7d5j3WjN |
|---|---|
| InChI | InChI=1S/C30H48O3/c1-19-20(31)8-9-21-27(19,4)11-10-22-28(21,5)15-17-30(7)23-18-26(3,24(32)33)13-12-25(23,2)14-16-29(22,30)6/h19,21-23H,8-18H2,1-7H3,(H,32,33)/t19-,21+,22?,23+,25+,26-,27+,28-,29+,30-/m0/s1 |
| InChIKey | WHWHDGKOSUKYOV-LPOFEQOZSA-N |
| Mol Weight | 456.7 g/mol |
| Molecular Formula | C30H48O3 |
| Exact Mass | 456.360345 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | 1qpf6SUM3U |
|---|---|
| Name | 3-Oxo-D:A-friedooleanan-30-oic acid |
| Appearance | White crystals |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C30H48O3 |
| InChI | InChI=1S/C30H48O3/c1-19-20(31)8-9-21-27(19,4)11-10-22-28(21,5)15-17-30(7)23-18-26(3,24(32)33)13-12-25(23,2)14-16-29(22,30)6/h19,21-23H,8-18H2,1-7H3,(H,32,33)/t19-,21+,22?,23+,25+,26-,27+,28-,29+,30-/m0/s1 |
| InChIKey | WHWHDGKOSUKYOV-LPOFEQOZSA-N |
| Instrument Name | Waters GCT Premier |
| Ionization Type | EI |
| Literature Reference DOI | 10.1021/np900597w |
| Molecular Weight | 456.711 g/mol |
| Optical Rotation | [a]D20 = +23 (c = 0.094, CHCl3) |
| Reported Formula | C30H48O3 |
| SMILES | OC([C@@]1(C[C@]2([C@@]3(CC[C@]4([C@@]5(CCC([C@@]([C@]5(CCC4[C@]3(CC[C@]2(CC1)C)C)C)(C)[H])=O)[H])C)C)[H])C)=O |
| SPLASH | splash10-0a4i-0900000000-9f0dcbc1e41adb031646 |
| Source of Spectrum | G4-73-1154-4 |
| Synonyms | Octandronic acid |
| Wiley ID | 1848977 |