![#11;6-(Benzyloxycarbonylamino)-hexyl-6-o-benzyl-2,3-di-o-(4-fluorobenzoyl)-4-o-[2-(4-fluorophenyl-sulfonyl)-ethoxy-carbolyl]-beta-D-galactopyranoside](/api/spectrum/63V6WapUzsh/structure.png?h=300&w=458 "#11;6-(Benzyloxycarbonylamino)-hexyl-6-o-benzyl-2,3-di-o-(4-fluorobenzoyl)-4-o-[2-(4-fluorophenyl-sulfonyl)-ethoxy-carbolyl]-beta-D-galactopyranoside")
| SpectraBase Compound ID | 7XLzQCYTS6B |
|---|---|
| InChI | InChI=1S/C50H50F3NO14S/c51-38-19-15-36(16-20-38)46(55)66-44-43(68-50(58)63-29-30-69(59,60)41-25-23-40(53)24-26-41)42(33-61-31-34-11-5-3-6-12-34)65-48(45(44)67-47(56)37-17-21-39(52)22-18-37)62-28-10-2-1-9-27-54-49(57)64-32-35-13-7-4-8-14-35/h3-8,11-26,42-45,48H,1-2,9-10,27-33H2,(H,54,57)/t42-,43+,44+,45-,48-/m1/s1 |
| InChIKey | XFGKNSWCOKOTOK-RIYTZZJKSA-N |
| Mol Weight | 978.0 g/mol |
| Molecular Formula | C50H50F3NO14S |
| Exact Mass | 977.290411 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 63V6WapUzsh |
|---|---|
| Name | #11;6-(Benzyloxycarbonylamino)-hexyl-6-o-benzyl-2,3-di-o-(4-fluorobenzoyl)-4-o-[2-(4-fluorophenyl-sulfonyl)-ethoxy-carbolyl]-beta-D-galactopyranoside |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 977.290410943 u |
| Formula | C50H50F3NO14S |
| InChI | InChI=1S/C50H50F3NO14S/c51-38-19-15-36(16-20-38)46(55)66-44-43(68-50(58)63-29-30-69(59,60)41-25-23-40(53)24-26-41)42(33-61-31-34-11-5-3-6-12-34)65-48(45(44)67-47(56)37-17-21-39(52)22-18-37)62-28-10-2-1-9-27-54-49(57)64-32-35-13-7-4-8-14-35/h3-8,11-26,42-45,48H,1-2,9-10,27-33H2,(H,54,57)/t42-,43+,44+,45-,48-/m1/s1 |
| InChIKey | XFGKNSWCOKOTOK-RIYTZZJKSA-N |
| Molecular Weight | 977.998 g/mol |
| SMILES | [C@@]1(O[C@@]([C@@]([C@@]([C@]1(OC(=O)C1=CC=C(C=C1)F)[H])(OC(=O)C1=CC=C(C=C1)F)[H])(OC(=O)OCCS(=O)(=O)C1=CC=C(C=C1)F)[H])(COCC1=CC=CC=C1)[H])(OCCCCCCNC(=O)OCC1=CC=CC=C1)[H] |