| SpectraBase Compound ID | C14SMRjMTcC |
|---|---|
| InChI | InChI=1S/C22H30O7/c1-12-16(28-13(2)23)11-22(4)15(19(25)26)6-5-7-17(22)21(12,3)9-8-14-10-18(24)29-20(14)27/h6,10,12,16-18,24H,5,7-9,11H2,1-4H3,(H,25,26)/t12-,16-,17-,18?,21+,22+/m0/s1 |
| InChIKey | XOELCTLRLVAXKX-JVMIIVTASA-N |
| Mol Weight | 406.48 g/mol |
| Molecular Formula | C22H30O7 |
| Exact Mass | 406.199153 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 3kZjQXNP146 |
|---|---|
| Name | (+)-7.beta.-acetoxy-16-hydroxy-3,13-clerodadiene-16,15-olid-18-oic acid |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 406.199153299 u |
| Formula | C22H30O7 |
| InChI | InChI=1S/C22H30O7/c1-12-16(28-13(2)23)11-22(4)15(19(25)26)6-5-7-17(22)21(12,3)9-8-14-10-18(24)29-20(14)27/h6,10,12,16-18,24H,5,7-9,11H2,1-4H3,(H,25,26)/t12-,16-,17-,18?,21+,22+/m0/s1 |
| InChIKey | XOELCTLRLVAXKX-JVMIIVTASA-N |
| Molecular Weight | 406.475 g/mol |
| SMILES | [C@@]12(C(C(=O)O)=CCC[C@]2([C@@](CCC=2C(OC(C2)O)=O)(C)[C@]([C@](C1)(OC(=O)C)[H])(C)[H])[H])C |