| SpectraBase Compound ID | GypfJdBGfJy |
|---|---|
| InChI | InChI=1S/C38H44O12/c1-8-15(2)31(42)49-14-37(46)23-9-20(23)34(5)24(37)11-19-18(13-48-17(4)39)33(44)50-38(19)25(34)12-36(45)22-10-21(22)35(6)29(36)27(38)26(28(40)30(35)41)16(3)32(43)47-7/h8,20-25,30,41,45-46H,9-14H2,1-7H3/b15-8+,26-16-/t20-,21-,22+,23+,24-,25+,30+,34+,35+,36+,37+,38+/m1/s1 |
| InChIKey | JXHOOGQINSPTID-PVTPHBDQSA-N |
| Mol Weight | 692.8 g/mol |
| Molecular Formula | C38H44O12 |
| Exact Mass | 692.283277 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | HBVwtve1FzG |
|---|---|
| Name | Sarcandrolide E |
| Appearance | Colorless solid |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C38H44O12 |
| InChI | InChI=1S/C38H44O12/c1-8-15(2)31(42)49-14-37(46)23-9-20(23)34(5)24(37)11-19-18(13-48-17(4)39)33(44)50-38(19)25(34)12-36(45)22-10-21(22)35(6)29(36)27(38)26(28(40)30(35)41)16(3)32(43)47-7/h8,20-25,30,41,45-46H,9-14H2,1-7H3/b15-8+,26-16-/t20-,21-,22+,23+,24-,25+,30+,34+,35+,36+,37+,38+/m1/s1 |
| InChIKey | JXHOOGQINSPTID-PVTPHBDQSA-N |
| Instrument Name | Finnigan MAT-95 |
| Ionization Type | EI |
| Literature Reference DOI | 10.1021/np9006469 |
| Molecular Weight | 692.758 g/mol |
| Optical Rotation | [a]D20 = -91 (c = 0.1, MeOH) |
| Reported Formula | C38H44O12 |
| SMILES | O[C@@]1([C@]2([C@@]([C@]3([C@]4(C=5\C(C([C@@]([C@]6([C@]7([C@@]([C@@](C3)(C56)O)(C7)[H])[H])C)(O)[H])=O)=C\(C)C(OC)=O)C(C2)=C(C(O4)=O)COC(=O)C)[H])([C@]2([C@@]1(C2)[H])[H])C)[H])COC(=O)\C(=C\C)C |
| SPLASH | splash10-001i-9000101000-5efeb01694a50dcd63d8 |
| Source of Spectrum | G4-73-49-7 |
| Wiley ID | 1846393 |