![Card-20(22)-enolide, 2,3-[[4-(acetyloxy)tetrahydro-3-hydroxy-6-methyl-2H-pyran-3,2-diyl]bis(oxy)]-14-hydroxy-, [2.alpha.(2S,3S,4S,6R),3.beta.,5.alpha.]-](/api/spectrum/6pB1WRIHLgG/structure.png?h=300&w=458 "Card-20(22)-enolide, 2,3-[[4-(acetyloxy)tetrahydro-3-hydroxy-6-methyl-2H-pyran-3,2-diyl]bis(oxy)]-14-hydroxy-, [2.alpha.(2S,3S,4S,6R),3.beta.,5.alpha.]-")
| SpectraBase Compound ID | IHrVfgXinuW |
|---|---|
| InChI | InChI=1S/C31H44O9/c1-16-11-25(38-17(2)32)31(35)27(37-16)39-24-14-28(3)19(13-23(24)40-31)5-6-22-21(28)7-9-29(4)20(8-10-30(22,29)34)18-12-26(33)36-15-18/h12,16,19-25,27,34-35H,5-11,13-15H2,1-4H3/t16?,19-,20+,21-,22+,23-,24-,25?,27?,28-,29+,30?,31?/m0/s1 |
| InChIKey | SWNCCOBRAPTBHK-GYRNNQABSA-N |
| Mol Weight | 560.7 g/mol |
| Molecular Formula | C31H44O9 |
| Exact Mass | 560.298533 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 6pB1WRIHLgG |
|---|---|
| Name | Card-20(22)-enolide, 2,3-[[4-(acetyloxy)tetrahydro-3-hydroxy-6-methyl-2H-pyran-3,2-diyl]bis(oxy)]-14-hydroxy-, [2.alpha.(2S,3S,4S,6R),3.beta.,5.alpha.]- |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 560.298532988 u |
| Formula | C31H44O9 |
| InChI | InChI=1S/C31H44O9/c1-16-11-25(38-17(2)32)31(35)27(37-16)39-24-14-28(3)19(13-23(24)40-31)5-6-22-21(28)7-9-29(4)20(8-10-30(22,29)34)18-12-26(33)36-15-18/h12,16,19-25,27,34-35H,5-11,13-15H2,1-4H3/t16?,19-,20+,21-,22+,23-,24-,25?,27?,28-,29+,30?,31?/m0/s1 |
| InChIKey | SWNCCOBRAPTBHK-GYRNNQABSA-N |
| Molecular Weight | 560.684 g/mol |
| SMILES | C12(C(O[C@@]3([C@@](O2)(C[C@]2([C@]([C@]4(CC[C@]5(C([C@@]4(CC2)[H])(CC[C@@]5(C2=CC(=O)OC2)[H])O)C)[H])(C)C3)[H])[H])[H])OC(CC1OC(=O)C)C)O |