| SpectraBase Compound ID | E2CHoXUSNHH |
|---|---|
| InChI | InChI=1S/C29H46O4/c1-18(8-7-13-27(3,4)32)22-9-10-23-26-24(12-15-29(22,23)6)28(5)14-11-21(33-19(2)30)16-20(28)17-25(26)31/h17-18,21-24,26,32H,7-16H2,1-6H3/t18-,21+,22-,23?,24?,26?,28+,29-/m1/s1 |
| InChIKey | GHCMVAGUGMRMMA-MXDQMRMZSA-N |
| Mol Weight | 458.7 g/mol |
| Molecular Formula | C29H46O4 |
| Exact Mass | 458.33961 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 8pCrafPUYCT |
|---|---|
| Name | 25-Hydroxy-7-ketocholesteryl 3-acetate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 458.339609957 u |
| Formula | C29H46O4 |
| InChI | InChI=1S/C29H46O4/c1-18(8-7-13-27(3,4)32)22-9-10-23-26-24(12-15-29(22,23)6)28(5)14-11-21(33-19(2)30)16-20(28)17-25(26)31/h17-18,21-24,26,32H,7-16H2,1-6H3/t18-,21+,22-,23?,24?,26?,28+,29-/m1/s1 |
| InChIKey | GHCMVAGUGMRMMA-MXDQMRMZSA-N |
| Molecular Weight | 458.683 g/mol |
| SMILES | [C@@]12(C(C3C(C=C4[C@@](C3CC2)(CC[C@](OC(=O)C)(C4)[H])C)=O)CC[C@@]1([C@@](CCCC(O)(C)C)(C)[H])[H])C |