| SpectraBase Compound ID | 79W2xkoBoaL |
|---|---|
| InChI | InChI=1S/C40H56O2/c1-30(18-13-20-32(3)23-25-36-34(5)22-15-27-38(36,6)7)16-11-12-17-31(2)19-14-21-33(4)24-26-37(42)40(10)29-35(41)28-39(40,8)9/h11-14,16-21,23-26,35,41H,15,22,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+/t35-,40-/m0/s1 |
| InChIKey | ITZNDVRDABSNRE-VUWSZMCHSA-N |
| Mol Weight | 568.9 g/mol |
| Molecular Formula | C40H56O2 |
| Exact Mass | 568.428031 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 1JEMsCQiZVz |
|---|---|
| Name | (3'S,5 R)-Kryptocapsin |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 568.428031041 u |
| Formula | C40H56O2 |
| InChI | InChI=1S/C40H56O2/c1-30(18-13-20-32(3)23-25-36-34(5)22-15-27-38(36,6)7)16-11-12-17-31(2)19-14-21-33(4)24-26-37(42)40(10)29-35(41)28-39(40,8)9/h11-14,16-21,23-26,35,41H,15,22,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+/t35-,40-/m0/s1 |
| InChIKey | ITZNDVRDABSNRE-VUWSZMCHSA-N |
| Molecular Weight | 568.886 g/mol |
| SMILES | C1C(C(=C(CC1)C)\C=C\C(=C\C=C\C(=C\C=C\C=C\(\C=C\C=C/(C)\C=C\C(=O)[C@@]1(C[C@](CC1(C)C)(O)[H])C)C)C)C)(C)C |