| SpectraBase Compound ID | IYwmRNIPfZB |
|---|---|
| InChI | InChI=1S/C29H56O4Si3/c1-23-16-18-29(3)25(22-32-35(7,8)9)14-13-15-26(29)28(23,2)19-17-24(21-31-34(4,5)6)20-27(30)33-36(10,11)12/h14,20,23,26H,13,15-19,21-22H2,1-12H3/b24-20-/t23-,26-,28+,29+/m0/s1 |
| InChIKey | MJXKZPNEMQLNDF-SDDHNYDISA-N |
| Mol Weight | 553.0 g/mol |
| Molecular Formula | C29H56O4Si3 |
| Exact Mass | 552.34864 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | G1kPewHJa3i |
|---|---|
| Name | 16,18-Dihydroxy-3,13-clerodadien-15-oic acid, 3tms |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 552.348639884 u |
| Formula | C29H56O4Si3 |
| InChI | InChI=1S/C29H56O4Si3/c1-23-16-18-29(3)25(22-32-35(7,8)9)14-13-15-26(29)28(23,2)19-17-24(21-31-34(4,5)6)20-27(30)33-36(10,11)12/h14,20,23,26H,13,15-19,21-22H2,1-12H3/b24-20-/t23-,26-,28+,29+/m0/s1 |
| InChIKey | MJXKZPNEMQLNDF-SDDHNYDISA-N |
| Molecular Weight | 553.018 g/mol |
| SMILES | C1CC=C(CO[Si](C)(C)C)[C@@]2([C@]1([H])[C@]([C@](CC2)(C)[H])(C)CC\C(CO[Si](C)(C)C)=C\C(=O)O[Si](C)(C)C)C |