![(3R,4R,5S)-2-[(Z)-1-Benzoylamino-1-(1-formyl-2,2-dimethyloxypropylcarbamoyl)methylene]-3,4-dibenzyloxy-1-(prop-2-en-1-yloxy)carbonyl-5-(methanesulfoxymethyl)pyrrolidine](/api/spectrum/7nXVghnBrxc/structure.png?h=300&w=458 "(3R,4R,5S)-2-[(Z)-1-Benzoylamino-1-(1-formyl-2,2-dimethyloxypropylcarbamoyl)methylene]-3,4-dibenzyloxy-1-(prop-2-en-1-yloxy)carbonyl-5-(methanesulfoxymethyl)pyrrolidine")
| SpectraBase Compound ID | 6ZpEQVOAE4P |
|---|---|
| InChI | InChI=1S/C39H45N3O12S/c1-5-23-51-38(46)42-31(27-54-55(4,47)48)34(52-25-28-15-9-6-10-16-28)35(53-26-29-17-11-7-12-18-29)33(42)36(41-37(45)30-19-13-8-14-20-30)40-32(44)24-39(49-2,50-3)21-22-43/h5-20,22,31,34-35H,1,21,23-27H2,2-4H3,(H,40,44)(H,41,45)/b36-33+/t31-,34+,35+/m0/s1 |
| InChIKey | PACGSQLACRGTBC-KQEUQGSWSA-N |
| Mol Weight | 779.9 g/mol |
| Molecular Formula | C39H45N3O12S |
| Exact Mass | 779.272395 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | 7nXVghnBrxc |
|---|---|
| Name | (3R,4R,5S)-2-[(Z)-1-Benzoylamino-1-(1-formyl-2,2-dimethyloxypropylcarbamoyl)methylene]-3,4-dibenzyloxy-1-(prop-2-en-1-yloxy)carbonyl-5-(methanesulfoxymethyl)pyrrolidine |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C39H45N3O12S |
| InChI | InChI=1S/C39H45N3O12S/c1-5-23-51-38(46)42-31(27-54-55(4,47)48)34(52-25-28-15-9-6-10-16-28)35(53-26-29-17-11-7-12-18-29)33(42)36(41-37(45)30-19-13-8-14-20-30)40-32(44)24-39(49-2,50-3)21-22-43/h5-20,22,31,34-35H,1,21,23-27H2,2-4H3,(H,40,44)(H,41,45)/b36-33+/t31-,34+,35+/m0/s1 |
| InChIKey | PACGSQLACRGTBC-KQEUQGSWSA-N |
| Molecular Weight | 779.858 g/mol |
| SMILES | N(\C(=C/1N([C@@](COS(=O)(=O)C)([C@]([C@@]1(OCc1ccccc1)[H])(OCc1ccccc1)[H])[H])C(=O)OCC=C)NC(CC(CC=O)(OC)OC)=O)C(=O)c1ccccc1 |
| SPLASH | splash10-052f-9700000000-4cda272c25b560bafcba |
| Source of Spectrum | F-59-3060-z42 |
| Wiley ID | 1677789 |