| SpectraBase Compound ID | Ldt4Rjws7cK |
|---|---|
| InChI | InChI=1S/C31H48O14/c1-16(40-18(3)33)10-11-25-23(12-24(41-19(4)34)13-31(25,8)9)14-39-30-29(44-22(7)37)28(43-21(6)36)27(42-20(5)35)26(45-30)15-38-17(2)32/h16,23-30H,10-15H2,1-9H3/t16-,23+,24+,25+,26-,27-,28+,29-,30-/m1/s1 |
| InChIKey | AEINVMDHWABVTM-OXKXHBMKSA-N |
| Mol Weight | 644.7 g/mol |
| Molecular Formula | C31H48O14 |
| Exact Mass | 644.304406 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | DP5O4Z1Jt44 |
|---|---|
| Name | Rhusonoside A, hexaacetate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 644.304406212 u |
| Formula | C31H48O14 |
| InChI | InChI=1S/C31H48O14/c1-16(40-18(3)33)10-11-25-23(12-24(41-19(4)34)13-31(25,8)9)14-39-30-29(44-22(7)37)28(43-21(6)36)27(42-20(5)35)26(45-30)15-38-17(2)32/h16,23-30H,10-15H2,1-9H3/t16-,23+,24+,25+,26-,27-,28+,29-,30-/m1/s1 |
| InChIKey | AEINVMDHWABVTM-OXKXHBMKSA-N |
| Molecular Weight | 644.711 g/mol |
| SMILES | [C@]1(OC(=O)C)(CC(C)(C)[C@]([C@@](C1)(CO[C@]1([C@@]([C@]([C@](OC(=O)C)([C@@](COC(=O)C)(O1)[H])[H])(OC(=O)C)[H])(OC(=O)C)[H])[H])[H])(CC[C@](OC(=O)C)(C)[H])[H])[H] |