| SpectraBase Compound ID | ANI7dStvvGS |
|---|---|
| InChI | InChI=1S/C28H46O5/c1-17(7-6-14-32-18(2)29)22-8-9-23-26-24(11-13-28(22,23)5)27(4)12-10-21(33-19(3)30)15-20(27)16-25(26)31/h17,20-26,31H,6-16H2,1-5H3/t17-,20+,21-,22-,23+,24+,25-,26+,27+,28-/m1/s1 |
| InChIKey | RCJBKHQXSVNOKM-PTBGABPWSA-N |
| Mol Weight | 462.7 g/mol |
| Molecular Formula | C28H46O5 |
| Exact Mass | 462.334525 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | KP5OTiZEADi |
|---|---|
| Name | 3.alpha.,24-bis(Acetoxy)-7.alpha.-hydroxy-5.beta.-cholane |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 462.334524576 u |
| Formula | C28H46O5 |
| InChI | InChI=1S/C28H46O5/c1-17(7-6-14-32-18(2)29)22-8-9-23-26-24(11-13-28(22,23)5)27(4)12-10-21(33-19(3)30)15-20(27)16-25(26)31/h17,20-26,31H,6-16H2,1-5H3/t17-,20+,21-,22-,23+,24+,25-,26+,27+,28-/m1/s1 |
| InChIKey | RCJBKHQXSVNOKM-PTBGABPWSA-N |
| Molecular Weight | 462.671 g/mol |
| SMILES | [C@@]12([C@]([C@@]3([C@@](C[C@]4([C@@]([C@]3(CC2)[H])(CC[C@@](OC(=O)C)(C4)[H])C)[H])(O)[H])[H])(CC[C@@]1([C@@](CCCOC(=O)C)(C)[H])[H])[H])C |