| SpectraBase Compound ID | D4D3AZUSNra |
|---|---|
| InChI | InChI=1S/C54H90S2/c1-35(2)13-11-15-37(5)45-21-23-47-43-19-17-39-33-41(25-29-51(39,7)49(43)27-31-53(45,47)9)55-56-42-26-30-52(8)40(34-42)18-20-44-48-24-22-46(38(6)16-12-14-36(3)4)54(48,10)32-28-50(44)52/h17-18,35-38,41-50H,11-16,19-34H2,1-10H3/t37-,38?,41+,42?,43+,44?,45-,46?,47+,48?,49+,50?,51+,52?,53-,54?/m0/s1 |
| InChIKey | APEMORXGJOVAIW-VPAGJEHMSA-N |
| Mol Weight | 803.4 g/mol |
| Molecular Formula | C54H90S2 |
| Exact Mass | 802.648395 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
View the Full Spectrum for FREE!
The full spectrum can only be viewed using a FREE account.
| SpectraBase Spectrum ID | 89vMWpdfOHM |
|---|---|
| Name | Cholesteryl disulfide |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 802.648395246 u |
| Formula | C54H90S2 |
| InChI | InChI=1S/C54H90S2/c1-35(2)13-11-15-37(5)45-21-23-47-43-19-17-39-33-41(25-29-51(39,7)49(43)27-31-53(45,47)9)55-56-42-26-30-52(8)40(34-42)18-20-44-48-24-22-46(38(6)16-12-14-36(3)4)54(48,10)32-28-50(44)52/h17-18,35-38,41-50H,11-16,19-34H2,1-10H3/t37-,38?,41+,42?,43+,44?,45-,46?,47+,48?,49+,50?,51+,52?,53-,54?/m0/s1 |
| InChIKey | APEMORXGJOVAIW-VPAGJEHMSA-N |
| Molecular Weight | 803.434 g/mol |
| SMILES | C1(CCC2(C(C1)=CCC1C2CCC2(C1CCC2C(CCCC(C)C)C)C)C)SS[C@@]1(CC[C@@]2(C(C1)=CC[C@]1([C@]2(CC[C@@]2([C@@]1(CC[C@]2([C@](CCCC(C)C)(C)[H])[H])[H])C)[H])[H])C)[H] |