(5S)-1,7-bis(4-hydroxyphenyl)-5-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-3-one
PubChem CID: 46905139
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| Compound Synonyms | CHEMBL1159485 |
|---|---|
| Topological Polar Surface Area | 157.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 601.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (5S)-1,7-bis(4-hydroxyphenyl)-5-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-3-one |
| Prediction Hob | 0.0 |
| Xlogp | 1.2 |
| Molecular Formula | C25H32O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PVPDIJGSCANSAG-KNKJIGIMSA-N |
| Fcsp3 | 0.48 |
| Logs | -2.518 |
| Rotatable Bond Count | 11.0 |
| Logd | 0.347 |
| Compound Name | (5S)-1,7-bis(4-hydroxyphenyl)-5-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 476.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 476.205 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 476.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.060412870588236 |
| Inchi | InChI=1S/C25H32O9/c26-14-21-22(30)23(31)24(32)25(34-21)33-20(12-6-16-3-9-18(28)10-4-16)13-19(29)11-5-15-1-7-17(27)8-2-15/h1-4,7-10,20-28,30-32H,5-6,11-14H2/t20-,21+,22-,23+,24+,25+/m0/s1 |
| Smiles | C1=CC(=CC=C1CC[C@@H](CC(=O)CCC2=CC=C(C=C2)O)O[C@H]3[C@@H]([C@@H]([C@H]([C@H](O3)CO)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