[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2S,3S,4R,5S)-4-hydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
PubChem CID: 11972474
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| Topological Polar Surface Area | 261.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 49.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1110.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2S,3S,4R,5S)-4-hydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | -0.4 |
| Molecular Formula | C32H38O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WAVHAANZAIZEDN-DUJSUUNRSA-N |
| Fcsp3 | 0.4375 |
| Logs | -2.786 |
| Rotatable Bond Count | 15.0 |
| Logd | 0.126 |
| Compound Name | [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2S,3S,4R,5S)-4-hydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 694.211 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 694.211 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 694.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.0670862897959217 |
| Inchi | InChI=1S/C32H38O17/c1-43-19-11-17(12-20(44-2)25(19)38)6-10-24(37)47-30-27(40)21(13-33)48-32(30,15-34)49-31-29(42)28(41)26(39)22(46-31)14-45-23(36)9-5-16-3-7-18(35)8-4-16/h3-12,21-22,26-31,33-35,38-42H,13-15H2,1-2H3/b9-5+,10-6+/t21-,22+,26+,27+,28-,29+,30-,31+,32-/m0/s1 |
| Smiles | COC1=CC(=CC(=C1O)OC)/C=C/C(=O)O[C@H]2[C@@H]([C@@H](O[C@@]2(CO)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)/C=C/C4=CC=C(C=C4)O)O)O)O)CO)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Polygala Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients