| SpectraBase Compound ID | AVng7brN6I8 |
|---|---|
| InChI | InChI=1S/C29H50O4/c1-19(8-7-14-26(3,4)31)29(32)17-13-25-23-10-9-21-18-22(33-20(2)30)11-15-27(21,5)24(23)12-16-28(25,29)6/h19,21-25,31-32H,7-18H2,1-6H3/t19-,21+,22+,23?,24?,25?,27+,28+,29+/m1/s1 |
| InChIKey | GYHIWHLASJXYLD-XCSSMOOASA-N |
| Mol Weight | 462.7 g/mol |
| Molecular Formula | C29H50O4 |
| Exact Mass | 462.37091 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | BeIqCI1CXSQ |
|---|---|
| Name | 17.alpha.,25-Dihydroxy-5.alpha.-cholestan-3.beta.-yl acetate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 462.370910086 u |
| Formula | C29H50O4 |
| InChI | InChI=1S/C29H50O4/c1-19(8-7-14-26(3,4)31)29(32)17-13-25-23-10-9-21-18-22(33-20(2)30)11-15-27(21,5)24(23)12-16-28(25,29)6/h19,21-25,31-32H,7-18H2,1-6H3/t19-,21+,22+,23?,24?,25?,27+,28+,29+/m1/s1 |
| InChIKey | GYHIWHLASJXYLD-XCSSMOOASA-N |
| Molecular Weight | 462.715 g/mol |
| SMILES | [C@@]12([C@](CCC2C2CC[C@@]3([C@@](C2CC1)(CC[C@](OC(=O)C)(C3)[H])C)[H])([C@@](CCCC(O)(C)C)(C)[H])O)C |