| SpectraBase Compound ID | 8BhSBJXsTsZ |
|---|---|
| InChI | InChI=1S/C40H52O3/c1-28(17-13-18-30(3)21-23-35-24-22-31(4)33(6)34(35)7)15-11-12-16-29(2)19-14-20-32(5)36(41)27-38(43)40(10)26-25-37(42)39(40,8)9/h11-24,27,37,41-42H,25-26H2,1-10H3/b12-11+,17-13+,19-14+,23-21+,28-15+,29-16+,30-18+,32-20+,36-27-/t37-,40+/m1/s1 |
| InChIKey | WEXJSYPIMPAJBD-HKRWPFQCSA-N |
| Mol Weight | 580.9 g/mol |
| Molecular Formula | C40H52O3 |
| Exact Mass | 580.391646 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | J6jNB9mw3E9 |
|---|---|
| Name | .Kappa.,.chi.-caroten-6-one, 2,8-dihydroxy-, (2R,5R)- |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 580.391645531 u |
| Formula | C40H52O3 |
| InChI | InChI=1S/C40H52O3/c1-28(17-13-18-30(3)21-23-35-24-22-31(4)33(6)34(35)7)15-11-12-16-29(2)19-14-20-32(5)36(41)27-38(43)40(10)26-25-37(42)39(40,8)9/h11-24,27,37,41-42H,25-26H2,1-10H3/b12-11+,17-13+,19-14+,23-21+,28-15+,29-16+,30-18+,32-20+,36-27-/t37-,40+/m1/s1 |
| InChIKey | WEXJSYPIMPAJBD-HKRWPFQCSA-N |
| Molecular Weight | 580.853 g/mol |
| SMILES | [C@@]1(C(\C=C\(\C(=C\C=C\C(=C\C=C\C=C\(\C=C\C=C\(\C=C\C2=C(C(C)=C(C=C2)C)C)C)C)C)C)O)=O)(C([C@](O)(CC1)[H])(C)C)C |