| SpectraBase Compound ID | BOADllpev5O |
|---|---|
| InChI | InChI=1S/C26H36O4/c1-24-13-8-14-25(2,23(29)30-18-19-9-4-3-5-10-19)20(24)12-16-26(17-22(27)28)15-7-6-11-21(24)26/h3-5,9-10,20-21H,6-8,11-18H2,1-2H3,(H,27,28)/t20-,21+,24+,25-,26-/m1/s1 |
| InChIKey | SGBKJLFEEUNAKD-JILMNHAFSA-N |
| Mol Weight | 412.6 g/mol |
| Molecular Formula | C26H36O4 |
| Exact Mass | 412.26136 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | LErZg08hCye |
|---|---|
| Name | 1,4A,Dimethyl 8A-carboxymethyl-perhydrophenanthrene-1-acid benzyl ester dev. |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 412.261359635 u |
| Formula | C26H36O4 |
| InChI | InChI=1S/C26H36O4/c1-24-13-8-14-25(2,23(29)30-18-19-9-4-3-5-10-19)20(24)12-16-26(17-22(27)28)15-7-6-11-21(24)26/h3-5,9-10,20-21H,6-8,11-18H2,1-2H3,(H,27,28)/t20-,21+,24+,25-,26-/m1/s1 |
| InChIKey | SGBKJLFEEUNAKD-JILMNHAFSA-N |
| Molecular Weight | 412.570 g/mol |
| SMILES | [C@]12([C@]([C@](C(OCC3=CC=CC=C3)=O)(CCC1)C)(CC[C@@]1([C@]2(CCCC1)[H])CC(=O)O)[H])C |