[(3S,4R,5R)-3,4-dihydroxy-5-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-propan-2-yloxyoxan-2-yl]methoxy]oxolan-3-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
PubChem CID: 11827395
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| Topological Polar Surface Area | 205.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 748.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(3S,4R,5R)-3,4-dihydroxy-5-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-propan-2-yloxyoxan-2-yl]methoxy]oxolan-3-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | -1.6 |
| Molecular Formula | C23H32O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RSDDEVLSEXCOJJ-BVKYJLIYSA-N |
| Fcsp3 | 0.6086956521739131 |
| Logs | -1.694 |
| Rotatable Bond Count | 10.0 |
| Logd | 0.041 |
| Compound Name | [(3S,4R,5R)-3,4-dihydroxy-5-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-propan-2-yloxyoxan-2-yl]methoxy]oxolan-3-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 516.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 516.184 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 516.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.4787085333333343 |
| Inchi | InChI=1S/C23H32O13/c1-11(2)35-21-19(29)18(28)17(27)15(36-21)8-32-22-20(30)23(31,10-34-22)9-33-16(26)6-4-12-3-5-13(24)14(25)7-12/h3-7,11,15,17-22,24-25,27-31H,8-10H2,1-2H3/b6-4+/t15-,17-,18+,19-,20+,21-,22-,23-/m1/s1 |
| Smiles | CC(C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@](CO2)(COC(=O)/C=C/C3=CC(=C(C=C3)O)O)O)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Baccharis Dracunculifolia (Plant) Rel Props:Source_db:cmaup_ingredients