(2R,3R,4R,5S,6S)-2-[3-[4-[1,3-dihydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)propan-2-yl]oxyphenyl]propoxy]-6-methyloxane-3,4,5-triol
PubChem CID: 5318404
Connections displayed (default: 10).
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| Topological Polar Surface Area | 168.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 632.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2R,3R,4R,5S,6S)-2-[3-[4-[1,3-dihydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)propan-2-yl]oxyphenyl]propoxy]-6-methyloxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 0.5 |
| Molecular Formula | C26H36O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ILSHLZKMDXCARJ-FPECPKGXSA-N |
| Fcsp3 | 0.5384615384615384 |
| Logs | -2.936 |
| Rotatable Bond Count | 12.0 |
| Logd | 1.417 |
| Compound Name | (2R,3R,4R,5S,6S)-2-[3-[4-[1,3-dihydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)propan-2-yl]oxyphenyl]propoxy]-6-methyloxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 524.226 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 524.226 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 524.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.886790600000002 |
| Inchi | InChI=1S/C26H36O11/c1-14-21(28)24(31)25(32)26(36-14)35-10-4-5-15-6-8-17(9-7-15)37-20(13-27)22(29)16-11-18(33-2)23(30)19(12-16)34-3/h6-9,11-12,14,20-22,24-32H,4-5,10,13H2,1-3H3/t14-,20?,21+,22?,24+,25+,26+/m0/s1 |
| Smiles | C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)OCCCC2=CC=C(C=C2)OC(CO)C(C3=CC(=C(C(=C3)OC)O)OC)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Epimedium Sagittatum (Plant) Rel Props:Source_db:cmaup_ingredients