(2R,3R,4R,5R,6S)-2-[[(2S,3R,4R,5S,6S)-6-[(2R)-2-(3,4-dimethoxyphenyl)-2-hydroxyethoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
PubChem CID: 163041085
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| Topological Polar Surface Area | 197.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 640.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (2R,3R,4R,5R,6S)-2-[[(2S,3R,4R,5S,6S)-6-[(2R)-2-(3,4-dimethoxyphenyl)-2-hydroxyethoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -2.9 |
| Molecular Formula | C22H34O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CTSGPGAEMPJDLH-UJUKTOIDSA-N |
| Fcsp3 | 0.7272727272727273 |
| Logs | -1.855 |
| Rotatable Bond Count | 9.0 |
| Logd | -1.429 |
| Compound Name | (2R,3R,4R,5R,6S)-2-[[(2S,3R,4R,5S,6S)-6-[(2R)-2-(3,4-dimethoxyphenyl)-2-hydroxyethoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 506.2 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 506.2 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 506.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.679863342857144 |
| Inchi | InChI=1S/C22H34O13/c1-9-15(24)17(26)19(28)21(34-9)33-8-14-16(25)18(27)20(29)22(35-14)32-7-11(23)10-4-5-12(30-2)13(6-10)31-3/h4-6,9,11,14-29H,7-8H2,1-3H3/t9-,11-,14-,15-,16-,17+,18+,19+,20-,21+,22-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)OC[C@@H](C3=CC(=C(C=C3)OC)OC)O)O)O)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pedicularis Muscicola (Plant) Rel Props:Source_db:cmaup_ingredients