[(2R,3S,4S,5R,6R)-6-[(2S,3S,4R,5R)-3-benzoyloxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate
PubChem CID: 101062514
Connections displayed (default: 10).
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| Topological Polar Surface Area | 281.0 |
|---|---|
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 50.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1100.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | [(2R,3S,4S,5R,6R)-6-[(2S,3S,4R,5R)-3-benzoyloxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | -1.9 |
| Molecular Formula | C32H40O18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BZSRMEUSTLPXED-XEIVUJTBSA-N |
| Fcsp3 | 0.5625 |
| Logs | -2.158 |
| Rotatable Bond Count | 14.0 |
| Logd | -0.145 |
| Compound Name | [(2R,3S,4S,5R,6R)-6-[(2S,3S,4R,5R)-3-benzoyloxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 712.221 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 712.221 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 712.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.2961548000000023 |
| Inchi | InChI=1S/C32H40O18/c33-11-17-20(37)22(39)23(40)30(44-17)47-26-24(41)25(46-28(42)15-7-3-1-4-8-15)19(13-35)45-31(26)50-32(14-36)27(21(38)18(12-34)49-32)48-29(43)16-9-5-2-6-10-16/h1-10,17-27,30-31,33-41H,11-14H2/t17-,18-,19-,20-,21-,22+,23-,24+,25-,26-,27+,30+,31-,32+/m1/s1 |
| Smiles | C1=CC=C(C=C1)C(=O)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O[C@]4([C@H]([C@@H]([C@H](O4)CO)O)OC(=O)C5=CC=CC=C5)CO)CO |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Polygala Sibirica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Polygala Tenuifolia (Plant) Rel Props:Source_db:cmaup_ingredients