| SpectraBase Compound ID | EDJi8PKXTbL |
|---|---|
| InChI | InChI=1S/C35H45ClN2O9/c1-20(2)16-27(39)35(44)46-28(22(4)31-32(47-31)24-10-7-6-8-11-24)12-9-13-30(40)38-26(33(41)37-19-21(3)34(42)43)18-23-14-15-29(45-5)25(36)17-23/h6-11,13-15,17,20-22,26-28,31-32,39H,12,16,18-19H2,1-5H3,(H,37,41)(H,38,40)(H,42,43)/b13-9+/t21-,22+,26-,27+,28?,31-,32-/m1/s1 |
| InChIKey | AYWVFWGYELBEQQ-BFYXOIARSA-N |
| Mol Weight | 673.2 g/mol |
| Molecular Formula | C35H45ClN2O9 |
| Exact Mass | 672.281359 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | F46BPG76MEp |
|---|---|
| Name | Cryptophycin-13 |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 672.281358728 u |
| Formula | C35H45ClN2O9 |
| InChI | InChI=1S/C35H45ClN2O9/c1-20(2)16-27(39)35(44)46-28(22(4)31-32(47-31)24-10-7-6-8-11-24)12-9-13-30(40)38-26(33(41)37-19-21(3)34(42)43)18-23-14-15-29(45-5)25(36)17-23/h6-11,13-15,17,20-22,26-28,31-32,39H,12,16,18-19H2,1-5H3,(H,37,41)(H,38,40)(H,42,43)/b13-9+/t21-,22+,26-,27+,28?,31-,32-/m1/s1 |
| InChIKey | AYWVFWGYELBEQQ-BFYXOIARSA-N |
| Molecular Weight | 673.203 g/mol |
| SMILES | [C@]1(O[C@@]1(C=1C=CC=CC1)[H])([C@](C(OC([C@](CC(C)C)(O)[H])=O)C\C=C\C(N[C@@](C(NC[C@](C(=O)O)(C)[H])=O)(CC=1C=C(Cl)C(=CC1)OC)[H])=O)(C)[H])[H] |