| SpectraBase Compound ID | F3B3NxN0iQg |
|---|---|
| InChI | InChI=1S/C29H44O3/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/h9-10,17,19-20,24-27H,6-8,11-16,18H2,1-5H3/t19-,20-,24+,25-,26+,27+,28+,29-/m1/s1 |
| InChIKey | PTAWLQHDHSGWBE-IKBFPWGHSA-N |
| Mol Weight | 440.7 g/mol |
| Molecular Formula | C29H44O3 |
| Exact Mass | 440.329045 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 3ppD96JWdta |
|---|---|
| Name | (25R)-26-(Hydroxy)cholest-4,6-dien-3-one 26-acetate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 440.329045274 u |
| Formula | C29H44O3 |
| InChI | InChI=1S/C29H44O3/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/h9-10,17,19-20,24-27H,6-8,11-16,18H2,1-5H3/t19-,20-,24+,25-,26+,27+,28+,29-/m1/s1 |
| InChIKey | PTAWLQHDHSGWBE-IKBFPWGHSA-N |
| Molecular Weight | 440.668 g/mol |
| SMILES | [C@@]12(C(C=C[C@]3([C@]4([C@]([C@@]([C@@](CCC[C@](COC(=O)C)(C)[H])(C)[H])(CC4)[H])(C)CC[C@]13[H])[H])[H])=CC(CC2)=O)C |