Paeoniflorin sulfonate
PubChem CID: 101382399
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| Compound Synonyms | Paeoniflorin sulfonate, CHEBI:132817, [(1aR,2S,3aR,5S,5aR,5bS)-1a-(beta-D-glucopyranosyloxy)-2-methyl-5-(sulfooxy)tetrahydro-1H-2,5-methano-3,4-dioxacyclobuta[cd]pentalen-5b(3aH)-yl]methyl benzoate |
|---|---|
| Topological Polar Surface Area | 216.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1070.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1R,2S,3R,5R,6S,8S)-8-methyl-6-sulfooxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl benzoate |
| Prediction Hob | 0.0 |
| Xlogp | -1.4 |
| Molecular Formula | C23H28O14S |
| Prediction Swissadme | 0.0 |
| Inchi Key | RJAGIUOUMHCXKT-HEQFYZJVSA-N |
| Fcsp3 | 0.6956521739130435 |
| Logs | -1.887 |
| Rotatable Bond Count | 9.0 |
| Logd | -0.412 |
| Compound Name | Paeoniflorin sulfonate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 560.12 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 560.12 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 560.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.9561281052631598 |
| Inchi | InChI=1S/C23H28O14S/c1-20-9-22(37-38(29,30)31)13-7-23(20,34-18-16(27)15(26)14(25)12(8-24)33-18)21(13,19(35-20)36-22)10-32-17(28)11-5-3-2-4-6-11/h2-6,12-16,18-19,24-27H,7-10H2,1H3,(H,29,30,31)/t12-,13-,14-,15+,16-,18+,19-,20+,21+,22+,23+/m1/s1 |
| Smiles | C[C@]12C[C@@]3([C@@H]4C[C@]1([C@@]4([C@H](O2)O3)COC(=O)C5=CC=CC=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)OS(=O)(=O)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Paeonia Suffruticosa (Plant) Rel Props:Source_db:cmaup_ingredients