| SpectraBase Compound ID | 4kwF759iRQ3 |
|---|---|
| InChI | InChI=1S/C29H49BO3/c1-17(2)18(3)26(32)27(33-30-7)19(4)21-11-12-22-20-16-25(31)24-10-8-9-14-28(24,5)23(20)13-15-29(21,22)6/h8-9,17-24,26-27,30,32H,10-16H2,1-7H3/t18?,19?,20?,21?,22?,23?,24-,26-,27-,28-,29-/m1/s1 |
| InChIKey | SOHWFOJPCOGOKO-LGPLBVJBSA-N |
| Mol Weight | 456.5 g/mol |
| Molecular Formula | C29H49BO3 |
| Exact Mass | 456.377476 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 5i5Lro6QUk1 |
|---|---|
| Name | (22R,23R,24S)-22,23-Dihydroxy-24-methyl-5.alpha.-cholest-2-en-6-one methyl boronate dev. |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 456.377475605 u |
| Formula | C29H49BO3 |
| InChI | InChI=1S/C29H49BO3/c1-17(2)18(3)26(32)27(33-30-7)19(4)21-11-12-22-20-16-25(31)24-10-8-9-14-28(24,5)23(20)13-15-29(21,22)6/h8-9,17-24,26-27,30,32H,10-16H2,1-7H3/t18?,19?,20?,21?,22?,23?,24-,26-,27-,28-,29-/m1/s1 |
| InChIKey | SOHWFOJPCOGOKO-LGPLBVJBSA-N |
| Molecular Weight | 456.518 g/mol |
| Nominal Mass | 456 u |
| SMILES | [C@]12(C(C3C([C@@]4([C@@](CC=CC4)([H])C(C3)=O)C)CC1)CCC2C([C@]([C@@](C(C(C)C)C)(O)[H])(OBC)[H])C)C |