(3S)-3-hydroxy-3-methyl-5-oxo-5-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R)-4-(4-hydroxyphenyl)butan-2-yl]oxyoxan-2-yl]methoxy]pentanoic acid
PubChem CID: 46889079
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| Compound Synonyms | CHEMBL1086949, SCHEMBL20136121 |
|---|---|
| Topological Polar Surface Area | 183.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 636.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (3S)-3-hydroxy-3-methyl-5-oxo-5-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R)-4-(4-hydroxyphenyl)butan-2-yl]oxyoxan-2-yl]methoxy]pentanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | -0.6 |
| Molecular Formula | C22H32O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SBAYJWHOFRCVDL-LBQWKFMXSA-N |
| Fcsp3 | 0.6363636363636364 |
| Logs | -1.746 |
| Rotatable Bond Count | 12.0 |
| Logd | -0.271 |
| Compound Name | (3S)-3-hydroxy-3-methyl-5-oxo-5-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R)-4-(4-hydroxyphenyl)butan-2-yl]oxyoxan-2-yl]methoxy]pentanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 472.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 472.194 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 472.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.7087648545454552 |
| Inchi | InChI=1S/C22H32O11/c1-12(3-4-13-5-7-14(23)8-6-13)32-21-20(29)19(28)18(27)15(33-21)11-31-17(26)10-22(2,30)9-16(24)25/h5-8,12,15,18-21,23,27-30H,3-4,9-11H2,1-2H3,(H,24,25)/t12-,15-,18-,19+,20-,21+,22+/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)COC(=O)C[C@](C)(CC(=O)O)O)O)O)O |
| Nring | 2.0 |
| 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