| SpectraBase Compound ID | KyY9hZps6md |
|---|---|
| InChI | InChI=1S/C55H90O3/c1-35(2)13-11-15-37(5)45-21-23-47-43-19-17-39-33-41(25-29-52(39,7)49(43)27-31-54(45,47)9)57-51(56)58-42-26-30-53(8)40(34-42)18-20-44-48-24-22-46(38(6)16-12-14-36(3)4)55(48,10)32-28-50(44)53/h17-18,35-38,41-50H,11-16,19-34H2,1-10H3/t37-,38-,41+,42+,43+,44+,45-,46-,47+,48+,49+,50+,52+,53+,54-,55-/m1/s1 |
| InChIKey | JWXLCQHWBFHMOI-NIQMUPOESA-N |
| Mol Weight | 799.3 g/mol |
| Molecular Formula | C55H90O3 |
| Exact Mass | 798.688997 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 8on1HqWz6cW |
|---|---|
| Name | Cholesterol, carbonate(2:1) |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 798.688996755 u |
| Formula | C55H90O3 |
| InChI | InChI=1S/C55H90O3/c1-35(2)13-11-15-37(5)45-21-23-47-43-19-17-39-33-41(25-29-52(39,7)49(43)27-31-54(45,47)9)57-51(56)58-42-26-30-53(8)40(34-42)18-20-44-48-24-22-46(38(6)16-12-14-36(3)4)55(48,10)32-28-50(44)53/h17-18,35-38,41-50H,11-16,19-34H2,1-10H3/t37-,38-,41+,42+,43+,44+,45-,46-,47+,48+,49+,50+,52+,53+,54-,55-/m1/s1 |
| InChIKey | JWXLCQHWBFHMOI-NIQMUPOESA-N |
| Molecular Weight | 799.322 g/mol |
| SMILES | C1[C@]2([C@@]3(CC[C@@]([C@]3(CC[C@@]2([C@]2(CC[C@@](CC2=C1)(OC(O[C@@]1(CC2=CC[C@]3([C@@]4(CC[C@@]([C@]4(CC[C@@]3([C@]2(CC1)C)[H])C)([C@@](CCCC(C)C)(C)[H])[H])[H])[H])[H])=O)[H])C)[H])C)([C@@](CCCC(C)C)(C)[H])[H])[H])[H] |