![methyl (1S,4aR,5S)-5-[2-(2-{[(4-bromobenzoyl)oxy]methyl}-3-furyl)ethyl]-1,4a-dimethyl-6-methylenedecahydro-1-naphthalenecarboxylate](/api/spectrum/F7sIrilkIyN/structure.png?h=300&w=458 "methyl (1S,4aR,5S)-5-[2-(2-{[(4-bromobenzoyl)oxy]methyl}-3-furyl)ethyl]-1,4a-dimethyl-6-methylenedecahydro-1-naphthalenecarboxylate")
| SpectraBase Compound ID | KoDXn99P4fJ |
|---|---|
| InChI | InChI=1S/C29H35BrO5/c1-19-6-13-25-28(2,15-5-16-29(25,3)27(32)33-4)23(19)12-9-20-14-17-34-24(20)18-35-26(31)21-7-10-22(30)11-8-21/h7-8,10-11,14,17,23,25H,1,5-6,9,12-13,15-16,18H2,2-4H3 |
| InChIKey | WQSHYRPYEFFDFB-UHFFFAOYSA-N |
| Mol Weight | 543.5 g/mol |
| Molecular Formula | C29H35BrO5 |
| Exact Mass | 542.166787 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | F7sIrilkIyN |
|---|---|
| Name | Methyl (1S,4ar,5S)-5-[2-(2-{[(4-bromobenzoyl)oxy]methyl}-3-furyl)ethyl]-1,4A-dimethyl-6-methylenedecahydro-1-naphthalenecarboxylate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 542.166787222 u |
| Formula | C29H35BrO5 |
| InChI | InChI=1S/C29H35BrO5/c1-19-6-13-25-28(2,15-5-16-29(25,3)27(32)33-4)23(19)12-9-20-14-17-34-24(20)18-35-26(31)21-7-10-22(30)11-8-21/h7-8,10-11,14,17,23,25H,1,5-6,9,12-13,15-16,18H2,2-4H3 |
| InChIKey | WQSHYRPYEFFDFB-UHFFFAOYSA-N |
| Molecular Weight | 543.498 g/mol |
| SMILES | C12(C(C(C(=O)OC)(C)CCC2)CCC(C1CCC1=C(OC=C1)COC(C1=CC=C(C=C1)Br)=O)=C)C |