| SpectraBase Compound ID | ApwgtrpYnev |
|---|---|
| InChI | InChI=1S/C28H40O4/c1-16(13-26-17(2)18(3)27(31)32-26)23-10-11-24-20(7-6-12-28(23,24)5)8-9-21-14-22(29)15-25(30)19(21)4/h8-9,16-17,22-26,29-30H,3-4,6-7,10-15H2,1-2,5H3/b20-8+,21-9-/t16-,17?,22-,23-,24+,25+,26?,28-/m1/s1 |
| InChIKey | RBARJWNZIPXVBN-OOXIYBAVSA-N |
| Mol Weight | 440.6 g/mol |
| Molecular Formula | C28H40O4 |
| Exact Mass | 440.29266 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | AomkqcByism |
|---|---|
| Name | 25-Dehydro-1.alpha.-hydroxy-24-methyl-vitamin D3-26,23-lactone |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 440.292659764 u |
| Formula | C28H40O4 |
| InChI | InChI=1S/C28H40O4/c1-16(13-26-17(2)18(3)27(31)32-26)23-10-11-24-20(7-6-12-28(23,24)5)8-9-21-14-22(29)15-25(30)19(21)4/h8-9,16-17,22-26,29-30H,3-4,6-7,10-15H2,1-2,5H3/b20-8+,21-9-/t16-,17?,22-,23-,24+,25+,26?,28-/m1/s1 |
| InChIKey | RBARJWNZIPXVBN-OOXIYBAVSA-N |
| Molecular Weight | 440.624 g/mol |
| SMILES | C1(C(C(C)C(O1)C[C@]([C@@]1([C@@]2([C@@](\C(=C\C=C/3C([C@](C[C@@](C3)(O)[H])(O)[H])=C)CCC2)([H])CC1)C)[H])(C)[H])=C)=O |