| SpectraBase Compound ID | Ld8hy1qFTV6 |
|---|---|
| InChI | InChI=1S/C32H54O6/c1-18(33)37-25-17-23(35)32(9)21(27(25,2)3)11-14-29(6)22(32)16-20(34)26-19(10-13-30(26,29)7)31(8)15-12-24(38-31)28(4,5)36/h19-26,34-36H,10-17H2,1-9H3/t19-,20+,21-,22-,23+,24+,25+,26-,29+,30+,31-,32-/m0/s1 |
| InChIKey | RBYRZIJOZWZKMC-VZVZPYEJSA-N |
| Mol Weight | 534.8 g/mol |
| Molecular Formula | C32H54O6 |
| Exact Mass | 534.392039 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | I625XGOCoQp |
|---|---|
| Name | 3-Acetyl-24-epi-polacandrin |
| Appearance | Colorless prisms |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C32H54O6 |
| InChI | InChI=1S/C32H54O6/c1-18(33)37-25-17-23(35)32(9)21(27(25,2)3)11-14-29(6)22(32)16-20(34)26-19(10-13-30(26,29)7)31(8)15-12-24(38-31)28(4,5)36/h19-26,34-36H,10-17H2,1-9H3/t19-,20+,21-,22-,23+,24+,25+,26-,29+,30+,31-,32-/m0/s1 |
| InChIKey | RBYRZIJOZWZKMC-VZVZPYEJSA-N |
| Ionization Type | EI |
| Literature Reference DOI | 10.1021/np030273i |
| Molecular Weight | 534.778 g/mol |
| Optical Rotation | [a]D25 = -13.9 (c = 0.225, CHCl3) |
| Reported Formula | C32H54O6 |
| SMILES | OC([C@@]1(O[C@]([C@@]2([C@@]3([C@]([C@@]4(CC[C@]5(C([C@@](C[C@]([C@@]5([C@]4(C[C@]3(O)[H])[H])C)(O)[H])(OC(C)=O)[H])(C)C)[H])C)(CC2)C)[H])[H])(CC1)C)[H])(C)C |
| SPLASH | splash10-0a6u-0920000000-ab10c5529e9524ae4519 |
| Source of Spectrum | G4-66-1590-1 |
| Wiley ID | 1883942 |