![3-Cyclohexene-1-propanoic acid, 1,3-dimethyl-6-(1-methylethenyl)-2-[3-methyl-5-[[4-o-(3-methyl-1-oxo-2-butenyl)-.alpha.-L-arabinopyranosyl]oxy]pentyl]-, methyl ester, [1S-[1.alpha.,2.beta.(R*),6.beta.]]-](/api/spectrum/5wt4nO7agG5/structure.png?h=300&w=458 "3-Cyclohexene-1-propanoic acid, 1,3-dimethyl-6-(1-methylethenyl)-2-[3-methyl-5-[[4-o-(3-methyl-1-oxo-2-butenyl)-.alpha.-L-arabinopyranosyl]oxy]pentyl]-, methyl ester, [1S-[1.alpha.,2.beta.(R*),6.beta.]]-")
| SpectraBase Compound ID | A6DtfilsG2Y |
|---|---|
| InChI | InChI=1S/C31H50O8/c1-19(2)17-27(33)39-25-18-38-30(29(35)28(25)34)37-16-14-21(5)9-11-24-22(6)10-12-23(20(3)4)31(24,7)15-13-26(32)36-8/h10,17,21,23-25,28-30,34-35H,3,9,11-16,18H2,1-2,4-8H3/t21?,23-,24-,25-,28-,29+,30+,31-/m0/s1 |
| InChIKey | LMRHNYZQMZVKDT-VHXMYKTNSA-N |
| Mol Weight | 550.7 g/mol |
| Molecular Formula | C31H50O8 |
| Exact Mass | 550.350569 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 5wt4nO7agG5 |
|---|---|
| Name | 3-Cyclohexene-1-propanoic acid, 1,3-dimethyl-6-(1-methylethenyl)-2-[3-methyl-5-[[4-o-(3-methyl-1-oxo-2-butenyl)-.alpha.-L-arabinopyranosyl]oxy]pentyl]-, methyl ester, [1S-[1.alpha.,2.beta.(R*),6.beta.]]- |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 550.350568562 u |
| Formula | C31H50O8 |
| InChI | InChI=1S/C31H50O8/c1-19(2)17-27(33)39-25-18-38-30(29(35)28(25)34)37-16-14-21(5)9-11-24-22(6)10-12-23(20(3)4)31(24,7)15-13-26(32)36-8/h10,17,21,23-25,28-30,34-35H,3,9,11-16,18H2,1-2,4-8H3/t21?,23-,24-,25-,28-,29+,30+,31-/m0/s1 |
| InChIKey | LMRHNYZQMZVKDT-VHXMYKTNSA-N |
| Molecular Weight | 550.733 g/mol |
| SMILES | [C@@]1([C@](C(C)=CC[C@]1(C(=C)C)[H])(CCC(CCO[C@]1([C@@]([C@@](O)([C@](CO1)(OC(C=C(C)C)=O)[H])[H])(O)[H])[H])C)[H])(CCC(=O)OC)C |