(2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5R)-4,5-dihydroxy-2-[3-hydroxy-5-[(Z)-2-(4-hydroxyphenyl)ethenyl]phenoxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
PubChem CID: 101846309
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| Topological Polar Surface Area | 179.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 714.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5R)-4,5-dihydroxy-2-[3-hydroxy-5-[(Z)-2-(4-hydroxyphenyl)ethenyl]phenoxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 0.3 |
| Molecular Formula | C25H30O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HMYSHADLMCHJFF-QGQYABQTSA-N |
| Fcsp3 | 0.44 |
| Logs | -2.788 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.192 |
| Compound Name | (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5R)-4,5-dihydroxy-2-[3-hydroxy-5-[(Z)-2-(4-hydroxyphenyl)ethenyl]phenoxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 506.179 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 506.179 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 506.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.013691466666667 |
| Inchi | InChI=1S/C25H30O11/c1-12-19(29)21(31)22(32)24(34-12)36-23-20(30)18(28)11-33-25(23)35-17-9-14(8-16(27)10-17)3-2-13-4-6-15(26)7-5-13/h2-10,12,18-32H,11H2,1H3/b3-2-/t12-,18+,19-,20-,21+,22+,23+,24-,25-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](CO[C@H]2OC3=CC(=CC(=C3)O)/C=C\C4=CC=C(C=C4)O)O)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Peplus (Plant) Rel Props:Source_db:cmaup_ingredients