| SpectraBase Compound ID | JBqUTX3sqxj |
|---|---|
| InChI | InChI=1S/C28H38O11/c1-11(2)12(3)8-17(30)39-19-21-27-10-37-28(21,25(35)36-6)23(33)18(31)20(27)26(5)14(9-16(27)38-24(19)34)13(4)7-15(29)22(26)32/h8,11,13-14,16,18-23,31-33H,7,9-10H2,1-6H3/b12-8+/t13-,14?,16?,18+,19+,20?,21?,22?,23-,26-,27+,28-/m0/s1 |
| InChIKey | SXRILXHNZYONKW-RIHVJPMFSA-N |
| Mol Weight | 550.6 g/mol |
| Molecular Formula | C28H38O11 |
| Exact Mass | 550.241412 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | DclgQL9JjQ5 |
|---|---|
| Name | Bruceanol E1 |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C28H38O11 |
| InChI | InChI=1S/C28H38O11/c1-11(2)12(3)8-17(30)39-19-21-27-10-37-28(21,25(35)36-6)23(33)18(31)20(27)26(5)14(9-16(27)38-24(19)34)13(4)7-15(29)22(26)32/h8,11,13-14,16,18-23,31-33H,7,9-10H2,1-6H3/b12-8+/t13-,14?,16?,18+,19+,20?,21?,22?,23-,26-,27+,28-/m0/s1 |
| InChIKey | SXRILXHNZYONKW-RIHVJPMFSA-N |
| Molecular Weight | 550.601 g/mol |
| SMILES | O[C@]1([C@@](C2[C@]3(C(C(C[C@@](C3CC3[C@@]22C([C@@]1(OC2)C(=O)OC)[C@](C(O3)=O)(OC(\C=C\(C(C)C)C)=O)[H])(C)[H])=O)O)C)(O)[H])[H] |
| SPLASH | splash10-03di-0900010000-348752c5af4bfeaf450a |
| Source of Spectrum | X2-56-2096-7 |
| Synonyms | Bruceanol E2 Bruceanol E |
| Wiley ID | 1605258 |