| SpectraBase Compound ID | J9RQ1zAUDxL |
|---|---|
| InChI | InChI=1S/C31H46O4/c1-6-7-10-25-21(4)30(34)35-29(25)16-19(2)26-13-14-27-22(9-8-15-31(26,27)5)11-12-23-17-24(32)18-28(33)20(23)3/h11-12,19,24-29,32-33H,3-4,6-10,13-18H2,1-2,5H3/b22-11+,23-12-/t19-,24-,25?,26-,27+,28+,29?,31-/m1/s1 |
| InChIKey | LVBKXEIUPSWVOH-SMZKITJQSA-N |
| Mol Weight | 482.7 g/mol |
| Molecular Formula | C31H46O4 |
| Exact Mass | 482.33961 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | 8Nz3d1TZ7NT |
|---|---|
| Name | 25-Dehydro-1.alpha.-hydroxy-24-butyl-Vitamin D3-26,23-lactone |
| Alternate Name(s) | 25-Dehydro-1.alpha.-hydroxy-24-butyl-[9',10'-seco-cholesta-5',7',10'(19')-trien-3'-yl]-26,23-Lactone 5-[(2R)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-4-butyl-3-methylene-2-oxolanone 5-[(2R)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-4-butyl-3-methylideneoxolan-2-one 5-[(2R)-2-[(1R,3aS,4E,7aR)-7a-methyl-4-[(2Z)-2-[(3S,5R)-2-methylidene-3,5-bis(oxidanyl)cyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-4-butyl-3-methylidene-oxolan-2-one |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C31H46O4 |
| InChI | InChI=1S/C31H46O4/c1-6-7-10-25-21(4)30(34)35-29(25)16-19(2)26-13-14-27-22(9-8-15-31(26,27)5)11-12-23-17-24(32)18-28(33)20(23)3/h11-12,19,24-29,32-33H,3-4,6-10,13-18H2,1-2,5H3/b22-11+,23-12-/t19-,24-,25?,26-,27+,28+,29?,31-/m1/s1 |
| InChIKey | LVBKXEIUPSWVOH-SMZKITJQSA-N |
| Molecular Weight | 482.705 g/mol |
| SMILES | O[C@@]1(C\C(C([C@](C1)(O)[H])=C)=C/C=C/1[C@]2([C@@]([C@@]([C@@](CC3OC(C(C3CCCC)=C)=O)(C)[H])(CC2)[H])(CCC1)C)[H])[H] |
| SPLASH | splash10-0udi-0210900000-5603458315f268c57c03 |
| Source of Spectrum | AF-49-7070-75 |
| Wiley ID | 1694198 |