![(2S,5S)-2,5-bis[(2S)-3-(1H-indol-3-yl)-1-(octyloxy)-1-oxopropan-2-ylamino)carbonyl]-1-(pyridin-4-yl)pyrrolidine](/api/spectrum/Bx2ULSdG156/structure.png?h=300&w=458 "(2S,5S)-2,5-bis[(2S)-3-(1H-indol-3-yl)-1-(octyloxy)-1-oxopropan-2-ylamino)carbonyl]-1-(pyridin-4-yl)pyrrolidine")
| SpectraBase Compound ID | 1VlKXN2OYa0 |
|---|---|
| InChI | InChI=1S/C49H64N6O6/c1-3-5-7-9-11-17-29-60-48(58)42(31-35-33-51-40-21-15-13-19-38(35)40)53-46(56)44-23-24-45(55(44)37-25-27-50-28-26-37)47(57)54-43(49(59)61-30-18-12-10-8-6-4-2)32-36-34-52-41-22-16-14-20-39(36)41/h13-16,19-22,25-28,33-34,42-45,51-52H,3-12,17-18,23-24,29-32H2,1-2H3,(H,53,56)(H,54,57)/t42-,43-,44-,45-/m0/s1 |
| InChIKey | HGTRVHNYZINJPH-HRBFTXTFSA-N |
| Mol Weight | 833.1 g/mol |
| Molecular Formula | C49H64N6O6 |
| Exact Mass | 832.488734 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | Bx2ULSdG156 |
|---|---|
| Name | (2S,5S)-2,5-bis[(2S)-3-(1H-indol-3-yl)-1-(octyloxy)-1-oxopropan-2-ylamino)carbonyl]-1-(pyridin-4-yl)pyrrolidine |
| Appearance | Colorless crystals |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C49H64N6O6 |
| InChI | InChI=1S/C49H64N6O6/c1-3-5-7-9-11-17-29-60-48(58)42(31-35-33-51-40-21-15-13-19-38(35)40)53-46(56)44-23-24-45(55(44)37-25-27-50-28-26-37)47(57)54-43(49(59)61-30-18-12-10-8-6-4-2)32-36-34-52-41-22-16-14-20-39(36)41/h13-16,19-22,25-28,33-34,42-45,51-52H,3-12,17-18,23-24,29-32H2,1-2H3,(H,53,56)(H,54,57)/t42-,43-,44-,45-/m0/s1 |
| InChIKey | HGTRVHNYZINJPH-HRBFTXTFSA-N |
| Ionization Type | EI |
| Molecular Weight | 833.087 g/mol |
| Optical Rotation | [a]D20 = -6.0 (c = 1.0, CH3OH) |
| Reported Formula | C49H64N6O6 |
| SMILES | N(C([C@]1(N([C@](C(=O)N[C@@](Cc2c3c(cccc3)[nH]c2)(C(OCCCCCCCC)=O)[H])(CC1)[H])c1ccncc1)[H])=O)[C@@](Cc1c[nH]c2c1cccc2)(C(=O)OCCCCCCCC)[H] |
| SPLASH | splash10-008a-9500300070-2b040e6c9ec669520b8d |
| Source of Spectrum | JP5342163B2 |
| Wiley ID | 1852391 |