| SpectraBase Compound ID | 3WO66W5lIra |
|---|---|
| InChI | InChI=1S/C37H42O12/c1-7-14(2)28(39)47-13-35(44)22-8-19(22)32(5)23(35)10-18-17(12-46-16(4)38)30(41)48-36(18)24(32)11-34(43)21-9-20(21)33(6)27(34)26(36)25-15(3)29(40)49-37(25,45)31(33)42/h7,19-24,31,42-45H,8-13H2,1-6H3/b14-7+/t19-,20-,21+,22+,23-,24+,31-,32+,33+,34+,35+,36+,37+/m1/s1 |
| InChIKey | FYTGVSJFROTUKO-FFTXOPGASA-N |
| Mol Weight | 678.7 g/mol |
| Molecular Formula | C37H42O12 |
| Exact Mass | 678.267627 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | K1ogAaPmJXA |
|---|---|
| Name | Sarcandrolide D |
| Appearance | Colorless solid |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C37H42O12 |
| InChI | InChI=1S/C37H42O12/c1-7-14(2)28(39)47-13-35(44)22-8-19(22)32(5)23(35)10-18-17(12-46-16(4)38)30(41)48-36(18)24(32)11-34(43)21-9-20(21)33(6)27(34)26(36)25-15(3)29(40)49-37(25,45)31(33)42/h7,19-24,31,42-45H,8-13H2,1-6H3/b14-7+/t19-,20-,21+,22+,23-,24+,31-,32+,33+,34+,35+,36+,37+/m1/s1 |
| InChIKey | FYTGVSJFROTUKO-FFTXOPGASA-N |
| Instrument Name | Finnigan MAT-95 |
| Ionization Type | EI |
| Literature Reference DOI | 10.1021/np9006469 |
| Molecular Weight | 678.731 g/mol |
| Optical Rotation | [a]D20 = -26 (c = 0.1, MeOH) |
| Reported Formula | C37H42O12 |
| SMILES | O[C@]1([C@@]2([C@]([C@]3([C@]1(CC=1[C@@]4([C@]3(C[C@@]3([C@@]5([C@]([C@@]6([C@]([C@@]7(C(C4=C36)=C(C(O7)=O)C)O)(O)[H])C)(C5)[H])[H])O)[H])OC(C1COC(=O)C)=O)[H])C)(C2)[H])[H])COC(=O)\C(=C\C)C |
| SPLASH | splash10-03fr-0022549000-79d3e8f67b6f013bc267 |
| Source of Spectrum | G4-73-49-6 |
| Wiley ID | 1846392 |