| SpectraBase Compound ID | 6hutRGRCKmO |
|---|---|
| InChI | InChI=1S/C28H46O3/c1-18(13-15-27(4,5)31)19(2)24-11-12-25-21(8-7-14-28(24,25)6)9-10-22-16-23(29)17-26(30)20(22)3/h9-10,18-19,23-26,29-31H,3,7-8,11-17H2,1-2,4-6H3/b21-9+,22-10+/t18-,19-,23+,24+,25?,26-,28+/m0/s1 |
| InChIKey | QPTWRYOQVNBAPE-MLIURDAMSA-N |
| Mol Weight | 430.7 g/mol |
| Molecular Formula | C28H46O3 |
| Exact Mass | 430.344695 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 3fZe6dvRRon |
|---|---|
| Name | (20S,22S)-22-Methyl-1.alpha.,25-dihydroxyvitamin D3 |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 430.344695338 u |
| Formula | C28H46O3 |
| InChI | InChI=1S/C28H46O3/c1-18(13-15-27(4,5)31)19(2)24-11-12-25-21(8-7-14-28(24,25)6)9-10-22-16-23(29)17-26(30)20(22)3/h9-10,18-19,23-26,29-31H,3,7-8,11-17H2,1-2,4-6H3/b21-9+,22-10+/t18-,19-,23+,24+,25?,26-,28+/m0/s1 |
| InChIKey | QPTWRYOQVNBAPE-MLIURDAMSA-N |
| Molecular Weight | 430.673 g/mol |
| SMILES | [C@@]12([C@](CCC2\C(=C\C=C\2C([C@@](O)(C[C@@](C2)(O)[H])[H])=C)CCC1)([C@]([C@](CCC(O)(C)C)(C)[H])(C)[H])[H])C |