| SpectraBase Compound ID | 4CLihRhxMSL |
|---|---|
| InChI | InChI=1S/C29H43F3O3/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-28(21,22)5)27(4)13-11-20(15-19(27)16-24(25)33)35-26(34)29(30,31)32/h16-18,20-23,25H,6-15H2,1-5H3/t18-,20+,21-,22+,23+,25+,27+,28-/m1/s1 |
| InChIKey | KBYJBLUANURAPC-OUIKZNMISA-N |
| Mol Weight | 496.7 g/mol |
| Molecular Formula | C29H43F3O3 |
| Exact Mass | 496.31643 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | IfoHwEJ9NjR |
|---|---|
| Name | 5-Cholesten-3beta-ol-7-one, trifluoroacetate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 496.316429731 u |
| Formula | C29H43F3O3 |
| InChI | InChI=1S/C29H43F3O3/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-28(21,22)5)27(4)13-11-20(15-19(27)16-24(25)33)35-26(34)29(30,31)32/h16-18,20-23,25H,6-15H2,1-5H3/t18-,20+,21-,22+,23+,25+,27+,28-/m1/s1 |
| InChIKey | KBYJBLUANURAPC-OUIKZNMISA-N |
| Molecular Weight | 496.655 g/mol |
| SMILES | [C@]1(CC[C@@]2(C)C(C1)=CC([C@]1([C@@]3(CC[C@@]([C@@]3(C)CC[C@]21[H])([C@@](CCCC(C)C)(C)[H])[H])[H])[H])=O)(OC(C(F)(F)F)=O)[H] |