| SpectraBase Compound ID | 1YujWAeZdoH |
|---|---|
| InChI | InChI=1S/C40H54O3/c1-29(17-13-19-31(3)21-23-36-33(5)25-34(41)26-38(36,6)7)15-11-12-16-30(2)18-14-20-32(4)22-24-37(43)40(10)28-35(42)27-39(40,8)9/h11-24,34,41H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t34-,40+/m1/s1 |
| InChIKey | RSVFJNWBMXVMGE-LXQXRHSASA-N |
| Mol Weight | 582.9 g/mol |
| Molecular Formula | C40H54O3 |
| Exact Mass | 582.407296 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 3iJm54R5ekM |
|---|---|
| Name | (3R,5'R)-Capsanthone |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 582.407295596 u |
| Formula | C40H54O3 |
| InChI | InChI=1S/C40H54O3/c1-29(17-13-19-31(3)21-23-36-33(5)25-34(41)26-38(36,6)7)15-11-12-16-30(2)18-14-20-32(4)22-24-37(43)40(10)28-35(42)27-39(40,8)9/h11-24,34,41H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t34-,40+/m1/s1 |
| InChIKey | RSVFJNWBMXVMGE-LXQXRHSASA-N |
| Molecular Weight | 582.869 g/mol |
| SMILES | C1C(C(=C(C[C@]1(O)[H])C)\C=C\C(=C\C=C\C(=C\C=C\C=C\(\C=C\C=C/(C)\C=C\C(=O)[C@@]1(CC(CC1(C)C)=O)C)C)C)C)(C)C |