![1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,4b,5,6,7,8,10,10a-dodecahydro-1,4a-dimethyl-7-(1-methylethyl)-, methyl ester, [1R-(1.alpha.,4a.beta.,4b.beta.,7.beta.,10a.alpha.)]-](/api/spectrum/5Jahe6ytY6H/structure.png?h=300&w=458 "1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,4b,5,6,7,8,10,10a-dodecahydro-1,4a-dimethyl-7-(1-methylethyl)-, methyl ester, [1R-(1.alpha.,4a.beta.,4b.beta.,7.beta.,10a.alpha.)]-")
| SpectraBase Compound ID | 7Yv4BIB1DwF |
|---|---|
| InChI | InChI=1S/C21H34O2/c1-14(2)15-7-9-17-16(13-15)8-10-18-20(17,3)11-6-12-21(18,4)19(22)23-5/h8,14-15,17-18H,6-7,9-13H2,1-5H3 |
| InChIKey | YUBSLXLMZVQYAG-UHFFFAOYSA-N |
| Mol Weight | 318.5 g/mol |
| Molecular Formula | C21H34O2 |
| Exact Mass | 318.25588 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 5Jahe6ytY6H |
|---|---|
| Name | 1-Phenanthrenecarboxylic acid, 1,2,3,4,4A,4B,5,6,7,8,10,10A-dodecahydro-1,4A-dimethyl-7-(1-methylethyl)-, methyl ester, [1R-(1.alpha.,4A.beta.,4B.beta.,7.beta.,10A.alpha.)]- |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 318.255880333 u |
| Formula | C21H34O2 |
| InChI | InChI=1S/C21H34O2/c1-14(2)15-7-9-17-16(13-15)8-10-18-20(17,3)11-6-12-21(18,4)19(22)23-5/h8,14-15,17-18H,6-7,9-13H2,1-5H3 |
| InChIKey | YUBSLXLMZVQYAG-UHFFFAOYSA-N |
| Molecular Weight | 318.501 g/mol |
| SMILES | C12C(CCCC2(C2C(=CC1)CC(C(C)C)CC2)C)(C)C(=O)OC |