(2R,3R,4R,5R,6S)-2-[[(2R,3R,4R)-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]oxolan-3-yl]methoxy]-6-methyloxane-3,4,5-triol
PubChem CID: 122179014
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| Compound Synonyms | CHEMBL3581699 |
|---|---|
| Topological Polar Surface Area | 166.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 746.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (2R,3R,4R,5R,6S)-2-[[(2R,3R,4R)-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]oxolan-3-yl]methoxy]-6-methyloxane-3,4,5-triol |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 1.2 |
| Is Pains | False |
| Molecular Formula | C28H38O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NLPORPFCUJMKCV-FXCRCATJSA-N |
| Fcsp3 | 0.5714285714285714 |
| Rotatable Bond Count | 10.0 |
| Compound Name | (2R,3R,4R,5R,6S)-2-[[(2R,3R,4R)-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]oxolan-3-yl]methoxy]-6-methyloxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 566.236 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 566.236 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 566.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7024200000000023 |
| Inchi | InChI=1S/C28H38O12/c1-13-22(29)25(32)26(33)28(40-13)39-12-17-16(6-14-7-18(34-2)23(30)19(8-14)35-3)11-38-27(17)15-9-20(36-4)24(31)21(10-15)37-5/h7-10,13,16-17,22,25-33H,6,11-12H2,1-5H3/t13-,16-,17-,22-,25+,26+,27-,28+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@H]2[C@H](CO[C@H]2C3=CC(=C(C(=C3)OC)O)OC)CC4=CC(=C(C(=C4)OC)O)OC)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chaenomeles Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients