| SpectraBase Compound ID | L58NIvC4mGK |
|---|---|
| InChI | InChI=1S/C30H48Br2O3/c1-16(2)17(3)27(31)28(32)18(4)22-8-9-23-21-15-26(34)25-14-20(35-19(5)33)10-12-30(25,7)24(21)11-13-29(22,23)6/h16-18,20-25,27-28H,8-15H2,1-7H3/t17-,18+,20+,21+,22-,23+,24+,25-,27?,28?,29-,30-/m1/s1 |
| InChIKey | PUTPGBPJRFBXJV-VBXJEYCVSA-N |
| Mol Weight | 616.5 g/mol |
| Molecular Formula | C30H48Br2O3 |
| Exact Mass | 614.197021 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | JfiRfBEX4qJ |
|---|---|
| Name | (22R,23R,and 22S,23S)-3.beta.-Acetoxy-22,23-dibromo-24-methyl-5.alpha.-cholestan-6-one |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 614.197021403 u |
| Formula | C30H48Br2O3 |
| InChI | InChI=1S/C30H48Br2O3/c1-16(2)17(3)27(31)28(32)18(4)22-8-9-23-21-15-26(34)25-14-20(35-19(5)33)10-12-30(25,7)24(21)11-13-29(22,23)6/h16-18,20-25,27-28H,8-15H2,1-7H3/t17-,18+,20+,21+,22-,23+,24+,25-,27?,28?,29-,30-/m1/s1 |
| InChIKey | PUTPGBPJRFBXJV-VBXJEYCVSA-N |
| Molecular Weight | 616.519 g/mol |
| SMILES | [C@@]12([C@]([C@@]3(CC(=O)[C@@]4([C@@]([C@]3(CC2)[H])(CC[C@](OC(=O)C)(C4)[H])C)[H])[H])(CC[C@@]1([C@@](C(C([C@@](C(C)C)(C)[H])Br)Br)(C)[H])[H])[H])C |