| SpectraBase Compound ID | GDsJJe0zvIC |
|---|---|
| InChI | InChI=1S/C34H63N5O9/c1-17(2)12-23(37-33(47)31(21(9)10)39-34(48)30(20(7)8)38-27(42)14-19(5)6)25(40)15-28(43)35-22(11)32(46)36-24(13-18(3)4)26(41)16-29(44)45/h17-26,30-31,40-41H,12-16H2,1-11H3,(H,35,43)(H,36,46)(H,37,47)(H,38,42)(H,39,48)(H,44,45)/t22-,23-,24-,25-,26-,30-,31-/m0/s1 |
| InChIKey | FAXGPCHRFPCXOO-LXTPJMTPSA-N |
| Mol Weight | 685.9 g/mol |
| Molecular Formula | C34H63N5O9 |
| Exact Mass | 685.462579 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | D2HTone43Q |
|---|---|
| Name | Pepstatin A |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 685.462578620 u |
| Formula | C34H63N5O9 |
| InChI | InChI=1S/C34H63N5O9/c1-17(2)12-23(37-33(47)31(21(9)10)39-34(48)30(20(7)8)38-27(42)14-19(5)6)25(40)15-28(43)35-22(11)32(46)36-24(13-18(3)4)26(41)16-29(44)45/h17-26,30-31,40-41H,12-16H2,1-11H3,(H,35,43)(H,36,46)(H,37,47)(H,38,42)(H,39,48)(H,44,45)/t22-,23-,24-,25-,26-,30-,31-/m0/s1 |
| InChIKey | FAXGPCHRFPCXOO-LXTPJMTPSA-N |
| SMILES | C(N[C@](C(N[C@]([C@](CC(N[C@](C(N[C@]([C@](CC(=O)O)(O)[H])(CC(C)C)[H])=O)(C)[H])=O)(O)[H])(CC(C)C)[H])=O)(C(C)C)[H])([C@@](NC(=O)CC(C)C)(C(C)C)[H])=O |