(2R,3S,4S,5R,6R)-2-[[(2R,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(2R)-4-(4-hydroxyphenyl)butan-2-yl]oxyoxane-3,4,5-triol
PubChem CID: 46889078
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| Compound Synonyms | CHEMBL1086948 |
|---|---|
| Topological Polar Surface Area | 179.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 572.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (2R,3S,4S,5R,6R)-2-[[(2R,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(2R)-4-(4-hydroxyphenyl)butan-2-yl]oxyoxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -1.4 |
| Molecular Formula | C21H32O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QJVVGCSWIOLQDG-KSJXXNTBSA-N |
| Fcsp3 | 0.7142857142857143 |
| Logs | -1.933 |
| Rotatable Bond Count | 9.0 |
| Logd | -0.007 |
| Compound Name | (2R,3S,4S,5R,6R)-2-[[(2R,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(2R)-4-(4-hydroxyphenyl)butan-2-yl]oxyoxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 460.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 460.194 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 460.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.3325012000000007 |
| Inchi | InChI=1S/C21H32O11/c1-11(2-3-12-4-6-13(23)7-5-12)31-19-17(26)16(25)15(24)14(32-19)8-29-20-18(27)21(28,9-22)10-30-20/h4-7,11,14-20,22-28H,2-3,8-10H2,1H3/t11-,14-,15-,16+,17-,18-,19-,20-,21+/m1/s1 |
| Smiles | C[C@H](CCC1=CC=C(C=C1)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@H]([C@@](CO3)(CO)O)O)O)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