| SpectraBase Compound ID | 9WBtXJi1aEe |
|---|---|
| InChI | InChI=1S/C29H42O3/c1-19(18-32-21(3)30)7-6-8-20(2)25-11-12-26-24-10-9-22-17-23(31)13-15-28(22,4)27(24)14-16-29(25,26)5/h9-10,13,15,17,19-20,24-27H,6-8,11-12,14,16,18H2,1-5H3/t19-,20-,24+,25-,26+,27+,28+,29-/m1/s1 |
| InChIKey | ZKRQKIOWWPNSGD-IKBFPWGHSA-N |
| Mol Weight | 438.7 g/mol |
| Molecular Formula | C29H42O3 |
| Exact Mass | 438.313395 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | EVCqqmCqpo4 |
|---|---|
| Name | (25R)-26-(Hydroxy)cholest-1,4,6-trien-3-one 26-acetate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 438.313395209 u |
| Formula | C29H42O3 |
| InChI | InChI=1S/C29H42O3/c1-19(18-32-21(3)30)7-6-8-20(2)25-11-12-26-24-10-9-22-17-23(31)13-15-28(22,4)27(24)14-16-29(25,26)5/h9-10,13,15,17,19-20,24-27H,6-8,11-12,14,16,18H2,1-5H3/t19-,20-,24+,25-,26+,27+,28+,29-/m1/s1 |
| InChIKey | ZKRQKIOWWPNSGD-IKBFPWGHSA-N |
| Molecular Weight | 438.652 g/mol |
| SMILES | [C@@]12(C(C=C[C@]3([C@@]4(CC[C@@]([C@]4(CC[C@]13[H])C)([C@@](CCC[C@](COC(=O)C)(C)[H])(C)[H])[H])[H])[H])=CC(C=C2)=O)C |