| SpectraBase Compound ID | w09aRvUG2Y |
|---|---|
| InChI | InChI=1S/C34H42Cl2N2O8/c1-20(2)15-29-34(43)45-24(18-27(39)31(36)23-9-6-5-7-10-23)11-8-12-30(40)38-26(32(41)37-19-21(3)33(42)46-29)17-22-13-14-28(44-4)25(35)16-22/h5-10,12-14,16,20-21,24,26-27,29,31,39H,11,15,17-19H2,1-4H3,(H,37,41)(H,38,40)/b12-8+/t21-,24+,26-,27-,29+,31+/m1/s1 |
| InChIKey | HXIRQOOASMSNNB-GXXBKCJHSA-N |
| Mol Weight | 677.6 g/mol |
| Molecular Formula | C34H42Cl2N2O8 |
| Exact Mass | 676.231822 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 9JOQBJDbbB0 |
|---|---|
| Name | (E)-(3S,6R,10R,16S)-16-((2R,3S)-3-Chloro-2-hydroxy-3-phenyl-propyl)-10-(3-chloro-4-methoxy-benzyl)-3-isobutyl-6-methyl-1,4-dioxa-8,11-diaza-cyclohexadec-13-ene-2,5,9,12-tetraone |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 676.231821712 u |
| Formula | C34H42Cl2N2O8 |
| InChI | InChI=1S/C34H42Cl2N2O8/c1-20(2)15-29-34(43)45-24(18-27(39)31(36)23-9-6-5-7-10-23)11-8-12-30(40)38-26(32(41)37-19-21(3)33(42)46-29)17-22-13-14-28(44-4)25(35)16-22/h5-10,12-14,16,20-21,24,26-27,29,31,39H,11,15,17-19H2,1-4H3,(H,37,41)(H,38,40)/b12-8+/t21-,24+,26-,27-,29+,31+/m1/s1 |
| InChIKey | HXIRQOOASMSNNB-GXXBKCJHSA-N |
| Molecular Weight | 677.622 g/mol |
| SMILES | C1(O[C@](C(O[C@](C[C@]([C@](C2=CC=CC=C2)(Cl)[H])(O)[H])(C\C=C\C(N[C@@](C(NC[C@]1(C)[H])=O)(CC=1C=C(Cl)C(=CC1)OC)[H])=O)[H])=O)(CC(C)C)[H])=O |