| SpectraBase Compound ID | 1IbKsU2yA3W |
|---|---|
| InChI | InChI=1S/C20H36N2O7S/c1-6-7-12-8-13(22(4)9-12)19(27)21-14(10(2)28-11(3)23)18-16(25)15(24)17(26)20(29-18)30-5/h10,12-18,20,24-26H,6-9H2,1-5H3,(H,21,27)/t10-,12-,13+,14?,15+,16-,17-,18-,20-/m1/s1 |
| InChIKey | BOPLAQJJVDXYGP-FRPLKXPASA-N |
| Mol Weight | 448.6 g/mol |
| Molecular Formula | C20H36N2O7S |
| Exact Mass | 448.224323 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | JCD4eamkdQq |
|---|---|
| Name | D-Erythro-D-galacto-octopyranoside, methyl 6,8-dideoxy-6-(1-methyl-4-propyl-L-2-pyrrolidinecarboxamido)-1-thio-, 7-acetate, trans- .alpha.- |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 448.224322674 u |
| Formula | C20H36N2O7S |
| InChI | InChI=1S/C20H36N2O7S/c1-6-7-12-8-13(22(4)9-12)19(27)21-14(10(2)28-11(3)23)18-16(25)15(24)17(26)20(29-18)30-5/h10,12-18,20,24-26H,6-9H2,1-5H3,(H,21,27)/t10-,12-,13+,14?,15+,16-,17-,18-,20-/m1/s1 |
| InChIKey | BOPLAQJJVDXYGP-FRPLKXPASA-N |
| Molecular Weight | 448.575 g/mol |
| SMILES | [C@]1(O[C@](SC)([C@@]([C@]([C@]1(O)[H])(O)[H])(O)[H])[H])(C(NC([C@]1(N(C[C@@](C1)(CCC)[H])C)[H])=O)[C@](OC(=O)C)(C)[H])[H] |