(2R,3R,4R,5R,6S)-2-[(2S,3S)-4-hydroxy-2,3-bis[(4-hydroxy-3,5-dimethoxyphenyl)methyl]butoxy]-6-methyloxane-3,4,5-triol
PubChem CID: 122179015
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| Compound Synonyms | CHEMBL3581700 |
|---|---|
| Topological Polar Surface Area | 177.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 701.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (2R,3R,4R,5R,6S)-2-[(2S,3S)-4-hydroxy-2,3-bis[(4-hydroxy-3,5-dimethoxyphenyl)methyl]butoxy]-6-methyloxane-3,4,5-triol |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 1.4 |
| Is Pains | False |
| Molecular Formula | C28H40O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MGUZEJUQIKUKHQ-NPUIBITLSA-N |
| Fcsp3 | 0.5714285714285714 |
| Rotatable Bond Count | 13.0 |
| Compound Name | (2R,3R,4R,5R,6S)-2-[(2S,3S)-4-hydroxy-2,3-bis[(4-hydroxy-3,5-dimethoxyphenyl)methyl]butoxy]-6-methyloxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 568.252 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 568.252 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 568.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5862192000000013 |
| Inchi | InChI=1S/C28H40O12/c1-14-23(30)26(33)27(34)28(40-14)39-13-18(7-16-10-21(37-4)25(32)22(11-16)38-5)17(12-29)6-15-8-19(35-2)24(31)20(9-15)36-3/h8-11,14,17-18,23,26-34H,6-7,12-13H2,1-5H3/t14-,17+,18+,23-,26+,27+,28+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H](CC2=CC(=C(C(=C2)OC)O)OC)[C@H](CC3=CC(=C(C(=C3)OC)O)OC)CO)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