(2R,3R,4S,5S,6R)-2-[(3R)-1,7-bis(4-hydroxyphenyl)heptan-3-yl]oxy-4,6-bis(hydroxymethyl)oxane-3,5-diol
PubChem CID: 46889080
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| Compound Synonyms | CHEMBL1098687 |
|---|---|
| Topological Polar Surface Area | 140.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 547.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Uniprot Id | P13866, P31639 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[(3R)-1,7-bis(4-hydroxyphenyl)heptan-3-yl]oxy-4,6-bis(hydroxymethyl)oxane-3,5-diol |
| Prediction Hob | 0.0 |
| Xlogp | 3.6 |
| Molecular Formula | C26H36O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LUTXQCYAZCYAHY-DJZLDEFYSA-N |
| Fcsp3 | 0.5384615384615384 |
| Logs | -3.284 |
| Rotatable Bond Count | 12.0 |
| Logd | 2.416 |
| Compound Name | (2R,3R,4S,5S,6R)-2-[(3R)-1,7-bis(4-hydroxyphenyl)heptan-3-yl]oxy-4,6-bis(hydroxymethyl)oxane-3,5-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 476.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 476.241 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 476.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.512985670588236 |
| Inchi | InChI=1S/C26H36O8/c27-15-22-24(31)23(16-28)34-26(25(22)32)33-21(14-9-18-7-12-20(30)13-8-18)4-2-1-3-17-5-10-19(29)11-6-17/h5-8,10-13,21-32H,1-4,9,14-16H2/t21-,22+,23-,24+,25-,26-/m1/s1 |
| Smiles | C1=CC(=CC=C1CCCC[C@H](CCC2=CC=C(C=C2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)CO)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Betula Platyphylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all