| SpectraBase Compound ID | IYIfZYYYhwN |
|---|---|
| InChI | InChI=1S/C28H36O11/c1-11(2)12(3)7-17(30)39-20-22-27-10-37-28(22,25(35)36-6)23(33)19(32)21(27)26(5)9-15(29)18(31)13(4)14(26)8-16(27)38-24(20)34/h7,11,14,16,19-23,31-33H,8-10H2,1-6H3/b12-7+/t14?,16-,19-,20-,21-,22?,23+,26+,27-,28+/m1/s1 |
| InChIKey | IRQXZTBHNKVIRL-JSOUHRGOSA-N |
| Mol Weight | 548.6 g/mol |
| Molecular Formula | C28H36O11 |
| Exact Mass | 548.225762 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | 8NmMFbklyW7 |
|---|---|
| Name | Bruceantin-3-ol |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C28H36O11 |
| InChI | InChI=1S/C28H36O11/c1-11(2)12(3)7-17(30)39-20-22-27-10-37-28(22,25(35)36-6)23(33)19(32)21(27)26(5)9-15(29)18(31)13(4)14(26)8-16(27)38-24(20)34/h7,11,14,16,19-23,31-33H,8-10H2,1-6H3/b12-7+/t14?,16-,19-,20-,21-,22?,23+,26+,27-,28+/m1/s1 |
| InChIKey | IRQXZTBHNKVIRL-JSOUHRGOSA-N |
| Molecular Weight | 548.585 g/mol |
| SMILES | O[C@]1([C@@]([C@@]2([C@]3(CC(C(=C(C3C[C@@]3([C@@]22C([C@@]1(OC2)C(=O)OC)[C@](C(O3)=O)(OC(\C=C\(C(C)C)C)=O)[H])[H])C)O)=O)C)[H])(O)[H])[H] |
| SPLASH | splash10-0a4i-0900000000-a324d8f945913cfffec9 |
| Source of Spectrum | AJ-65-2688-2b |
| Wiley ID | 771617 |