| SpectraBase Compound ID | CW3BNDpnKn1 |
|---|---|
| InChI | InChI=1S/C31H48O5/c1-19(18-35-21(3)32)8-7-9-20(2)29-28(34)17-27-25-11-10-23-16-24(36-22(4)33)12-14-30(23,5)26(25)13-15-31(27,29)6/h10,19-20,24-27,29H,7-9,11-18H2,1-6H3/t19?,20-,24+,25-,26+,27+,29+,30+,31+/m1/s1 |
| InChIKey | FNPYJHJXFYFVFF-NWBRRTSTSA-N |
| Mol Weight | 500.7 g/mol |
| Molecular Formula | C31H48O5 |
| Exact Mass | 500.350175 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 5QpksttWKex |
|---|---|
| Name | 5-Cholesten-3.beta.,26-diol-16-one diacetate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 500.350174641 u |
| Formula | C31H48O5 |
| InChI | InChI=1S/C31H48O5/c1-19(18-35-21(3)32)8-7-9-20(2)29-28(34)17-27-25-11-10-23-16-24(36-22(4)33)12-14-30(23,5)26(25)13-15-31(27,29)6/h10,19-20,24-27,29H,7-9,11-18H2,1-6H3/t19?,20-,24+,25-,26+,27+,29+,30+,31+/m1/s1 |
| InChIKey | FNPYJHJXFYFVFF-NWBRRTSTSA-N |
| Molecular Weight | 500.720 g/mol |
| SMILES | [C@]1(CC[C@]2(C(C1)=CC[C@@]1([C@@]2(CC[C@]2([C@]1(CC([C@@]2([C@](C)(CCCC(COC(C)=O)C)[H])[H])=O)[H])C)[H])[H])C)(OC(C)=O)[H] |