Platyphyllonol-5-O-Beta-D-Xylopyranoside
PubChem CID: 10599483
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| Compound Synonyms | 288141-04-8, (5S)-1,7-bis(4-hydroxyphenyl)-5-((2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl)oxyheptan-3-one, (5S)-1,7-bis(4-hydroxyphenyl)-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-3-one, CHEMBL2346809, AKOS040762862, Platyphyllonol 5-O-??-D-xylopyranoside, Platyphyllonol-5-O-Beta-D-Xylopyranoside |
|---|---|
| Topological Polar Surface Area | 137.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 556.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (5S)-1,7-bis(4-hydroxyphenyl)-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-3-one |
| Prediction Hob | 0.0 |
| Xlogp | 1.2 |
| Molecular Formula | C24H30O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GTGWRSYHHGXYAS-QOXFPCGXSA-N |
| Fcsp3 | 0.4583333333333333 |
| Logs | -2.622 |
| Rotatable Bond Count | 10.0 |
| Logd | 1.224 |
| Compound Name | Platyphyllonol-5-O-Beta-D-Xylopyranoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 446.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 446.194 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 446.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0006752000000008 |
| Inchi | InChI=1S/C24H30O8/c25-17-7-1-15(2-8-17)5-11-19(27)13-20(12-6-16-3-9-18(26)10-4-16)32-24-23(30)22(29)21(28)14-31-24/h1-4,7-10,20-26,28-30H,5-6,11-14H2/t20-,21+,22-,23+,24-/m0/s1 |
| Smiles | C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H](CCC2=CC=C(C=C2)O)CC(=O)CCC3=CC=C(C=C3)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
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