| SpectraBase Compound ID | 7VYQiT1GcpK |
|---|---|
| InChI | InChI=1S/C29H48O5/c1-18(2)8-7-9-19(3)23-10-11-24-22(17-27(32)33)25(13-15-28(23,24)5)29(6)14-12-21(16-26(29)31)34-20(4)30/h18-19,21-25H,7-17H2,1-6H3,(H,32,33)/t19-,21+,22?,23-,24+,25?,28-,29-/m1/s1 |
| InChIKey | GFTWFYLFSOGAEP-ADFIQQOESA-N |
| Mol Weight | 476.7 g/mol |
| Molecular Formula | C29H48O5 |
| Exact Mass | 476.350175 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 2ZxznDVq946 |
|---|---|
| Name | 3.beta.-Acetoxy-5-oxo-5,6-secocholestan-6-oic acid |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 476.350174641 u |
| Formula | C29H48O5 |
| InChI | InChI=1S/C29H48O5/c1-18(2)8-7-9-19(3)23-10-11-24-22(17-27(32)33)25(13-15-28(23,24)5)29(6)14-12-21(16-26(29)31)34-20(4)30/h18-19,21-25H,7-17H2,1-6H3,(H,32,33)/t19-,21+,22?,23-,24+,25?,28-,29-/m1/s1 |
| InChIKey | GFTWFYLFSOGAEP-ADFIQQOESA-N |
| Molecular Weight | 476.698 g/mol |
| SMILES | [C@]12([C@](C(CC(=O)O)C([C@@]3(C(C[C@](CC3)(OC(=O)C)[H])=O)C)CC1)(CC[C@@]2([C@@](CCCC(C)C)(C)[H])[H])[H])C |