| SpectraBase Compound ID | 6ftp40wicmy |
|---|---|
| InChI | InChI=1S/C49H60O16/c1-47(2,3)44(53)58-27-32-26-33(61-45(54)48(4,5)6)36(65-46(55)49(7,8)9)43(59-32)57-28-34-35(62-39(50)29-20-14-11-15-21-29)37(63-40(51)30-22-16-12-17-23-30)38(42(56-10)60-34)64-41(52)31-24-18-13-19-25-31/h11-25,32-38,42-43H,26-28H2,1-10H3/t32-,33+,34+,35-,36+,37+,38+,42+,43-/m1/s1 |
| InChIKey | BXRGNOJOGGCEAP-MALWYMRHSA-N |
| Mol Weight | 905.0 g/mol |
| Molecular Formula | C49H60O16 |
| Exact Mass | 904.388136 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 9SV4FqJxA6P |
|---|---|
| Name | Methyl-2,3,4-tri-o-benzoyl-6-o-(4-deoxy-2,3,6-tri-o-pivaloyl-B-D-xylo-hexopyranosyl)-A-D-glucopyranoside |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 904.388135836 u |
| Formula | C49H60O16 |
| InChI | InChI=1S/C49H60O16/c1-47(2,3)44(53)58-27-32-26-33(61-45(54)48(4,5)6)36(65-46(55)49(7,8)9)43(59-32)57-28-34-35(62-39(50)29-20-14-11-15-21-29)37(63-40(51)30-22-16-12-17-23-30)38(42(56-10)60-34)64-41(52)31-24-18-13-19-25-31/h11-25,32-38,42-43H,26-28H2,1-10H3/t32-,33+,34+,35-,36+,37+,38+,42+,43-/m1/s1 |
| InChIKey | BXRGNOJOGGCEAP-MALWYMRHSA-N |
| Molecular Weight | 905.003 g/mol |
| SMILES | [C@@]1([C@@](O[C@@]([C@]([C@]1(OC(c1ccccc1)=O)[H])(OC(c1ccccc1)=O)[H])(OC)[H])(CO[C@@]1(O[C@](C[C@@]([C@@]1(OC(C(C)(C)C)=O)[H])(OC(=O)C(C)(C)C)[H])(COC(C(C)(C)C)=O)[H])[H])[H])(OC(c1ccccc1)=O)[H] |