[(2R,3S,4R,5R,6R)-6-[(2S,3S,4R,5R)-3-benzoyloxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-3-[(E)-3-[3-methoxy-4-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]prop-2-enoyl]oxyoxan-2-yl]methyl benzoate
PubChem CID: 11968891
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 296.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 62.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1490.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | [(2R,3S,4R,5R,6R)-6-[(2S,3S,4R,5R)-3-benzoyloxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-3-[(E)-3-[3-methoxy-4-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]prop-2-enoyl]oxyoxan-2-yl]methyl benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.5 |
| Molecular Formula | C42H48O20 |
| Prediction Swissadme | 0.0 |
| Inchi Key | APIWWXSYSKBFML-XHDXVRCZSA-N |
| Fcsp3 | 0.4523809523809524 |
| Logs | -3.394 |
| Rotatable Bond Count | 18.0 |
| Logd | 0.801 |
| Compound Name | [(2R,3S,4R,5R,6R)-6-[(2S,3S,4R,5R)-3-benzoyloxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-3-[(E)-3-[3-methoxy-4-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]prop-2-enoyl]oxyoxan-2-yl]methyl benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 872.274 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 872.274 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 872.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.5618599096774215 |
| Inchi | InChI=1S/C42H48O20/c1-21-30(46)32(48)34(50)40(56-21)57-25-15-13-22(17-26(25)54-2)14-16-29(45)59-36-28(19-55-38(52)23-9-5-3-6-10-23)58-41(35(51)33(36)49)62-42(20-44)37(31(47)27(18-43)61-42)60-39(53)24-11-7-4-8-12-24/h3-17,21,27-28,30-37,40-41,43-44,46-51H,18-20H2,1-2H3/b16-14+/t21-,27+,28+,30+,31+,32+,33+,34+,35+,36+,37-,40-,41+,42-/m0/s1 |
| Smiles | C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)OC2=C(C=C(C=C2)/C=C/C(=O)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O[C@]4([C@H]([C@@H]([C@H](O4)CO)O)OC(=O)C5=CC=CC=C5)CO)COC(=O)C6=CC=CC=C6)OC)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Polygala Arillata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Polygala Reinii (Plant) Rel Props:Source_db:cmaup_ingredients