| SpectraBase Compound ID | 40Sb0Zftg5r |
|---|---|
| InChI | InChI=1S/C39H58O5/c1-35(2)29-13-10-25-23-37(5)19-16-30-36(3,4)33(44-34(43)15-9-24-8-12-27(40)28(41)22-24)18-21-39(30,7)31(37)14-11-26(25)38(29,6)20-17-32(35)42/h8,10,12,22,26,29-33,40-42H,9,11,13-21,23H2,1-7H3/t26-,29-,30-,31-,32-,33-,37-,38+,39-/m0/s1 |
| InChIKey | LRDNGJPHSOZKDQ-WQTAACKQSA-N |
| Mol Weight | 606.9 g/mol |
| Molecular Formula | C39H58O5 |
| Exact Mass | 606.428425 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | C2iswvGbu0D |
|---|---|
| Name | 21.alpha.-Hydroxyserrat-14-en-3.beta.-yl dihydrocaffeate |
| Appearance | White powder |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C39H58O5 |
| InChI | InChI=1S/C39H58O5/c1-35(2)29-13-10-25-23-37(5)19-16-30-36(3,4)33(44-34(43)15-9-24-8-12-27(40)28(41)22-24)18-21-39(30,7)31(37)14-11-26(25)38(29,6)20-17-32(35)42/h8,10,12,22,26,29-33,40-42H,9,11,13-21,23H2,1-7H3/t26-,29-,30-,31-,32-,33-,37-,38+,39-/m0/s1 |
| InChIKey | LRDNGJPHSOZKDQ-WQTAACKQSA-N |
| Instrument Name | MAT-95 |
| Ionization Type | EI |
| Literature Reference DOI | 10.1021/np0301590 |
| Molecular Weight | 606.888 g/mol |
| Optical Rotation | [a]D20 = -11 (c = 0.12, C5D5N) |
| Reported Formula | C39H58O5 |
| SMILES | Oc1ccc(cc1O)CCC(O[C@@]1(C([C@]2([C@](CC1)([C@@]1([C@](CC2)(C)CC=2[C@](CC1)([C@@]1([C@@](CC2)(C([C@](CC1)(O)[H])(C)C)[H])C)[H])[H])C)[H])(C)C)[H])=O |
| SPLASH | splash10-00g0-0900500000-57cb95941ea09c3a6879 |
| Source of Spectrum | G4-66-1331-2 |
| Wiley ID | 1883877 |