| SpectraBase Compound ID | 6PpM2Lyi168 |
|---|---|
| InChI | InChI=1S/C35H42Cl2N2O8/c1-19(2)14-28-35(43)45-27(21(4)30-31(47-30)23-10-7-6-8-11-23)12-9-13-29(40)39-26(33(41)38-18-20(3)34(42)46-28)17-22-15-24(36)32(44-5)25(37)16-22/h6-11,13,15-16,19-21,26-28,30-31H,12,14,17-18H2,1-5H3,(H,38,41)(H,39,40)/b13-9+/t20-,21-,26-,27+,28+,30-,31+/m1/s1 |
| InChIKey | JZEHVSOMRIGJDV-WFEGJJMZSA-N |
| Mol Weight | 689.6 g/mol |
| Molecular Formula | C35H42Cl2N2O8 |
| Exact Mass | 688.231822 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 3WvZQfiyyL8 |
|---|---|
| Name | Cryptophycin-31 |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 688.231821712 u |
| Formula | C35H42Cl2N2O8 |
| InChI | InChI=1S/C35H42Cl2N2O8/c1-19(2)14-28-35(43)45-27(21(4)30-31(47-30)23-10-7-6-8-11-23)12-9-13-29(40)39-26(33(41)38-18-20(3)34(42)46-28)17-22-15-24(36)32(44-5)25(37)16-22/h6-11,13,15-16,19-21,26-28,30-31H,12,14,17-18H2,1-5H3,(H,38,41)(H,39,40)/b13-9+/t20-,21-,26-,27+,28+,30-,31+/m1/s1 |
| InChIKey | JZEHVSOMRIGJDV-WFEGJJMZSA-N |
| SMILES | [C@]1(O[C@]1(C=1C=CC=CC1)[H])([C@@]([C@]1(OC([C@@](OC([C@@](CNC([C@](NC(\C=C\C1)=O)(CC1=CC(Cl)=C(C(=C1)Cl)OC)[H])=O)(C)[H])=O)(CC(C)C)[H])=O)[H])(C)[H])[H] |