| SpectraBase Spectrum ID |
1BAGgklZh1i |
| Name |
Bruceantin-2-one |
| Comments |
Less than 3 mono-isotopic peaks |
| 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-/m0/s1 |
| InChIKey |
IRQXZTBHNKVIRL-NKDQLGCUSA-N |
| Molecular Weight |
548.585 g/mol |
| SMILES |
O[C@]1([C@@]([C@@]2([C@]3(CC(C(=C([C@@]3(C[C@@]3(C22[C@]([C@@]1(OC2)C(=O)OC)([C@](C(O3)=O)(OC(\C=C\(C(C)C)C)=O)[H])[H])[H])[H])C)O)=O)C)[H])(O)[H])[H] |
| SPLASH |
splash10-03di-0900000000-96cef2bea6517ae3ec23 |
| Source of Spectrum |
AJ-65-2688-1 |
| Synonyms |
methyl (2S,3R,6R,8R,13S,14R,15R,16S,17S)-3-{[(2E)-3,4-dimethyl-2-pentenoyl]oxy}-10,15,16-trihydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.0(1,6).0(2,17).0(8,13)]nonadec-9-ene-17-carboxylate |
| Wiley ID |
771619 |
