Idesolidine
PubChem CID: 73350447
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| Compound Synonyms | IDESOLIDINE, ((2R,3R,4R,5R,6R)-4-acetyloxy-5-hydroxy-6-((1S,2S)-2-hydroxycyclohexyl)oxy-2-(hydroxymethyl)oxan-3-yl) (Z)-3-(4-hydroxyphenyl)prop-2-enoate, [(2R,3R,4R,5R,6R)-4-acetyloxy-5-hydroxy-6-[(1S,2S)-2-hydroxycyclohexyl]oxy-2-(hydroxymethyl)oxan-3-yl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate, CHEMBL2385170 |
|---|---|
| Topological Polar Surface Area | 152.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 674.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(2R,3R,4R,5R,6R)-4-acetyloxy-5-hydroxy-6-[(1S,2S)-2-hydroxycyclohexyl]oxy-2-(hydroxymethyl)oxan-3-yl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.9 |
| Molecular Formula | C23H30O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QNQHICGWQNOHBT-JFQZHESASA-N |
| Fcsp3 | 0.5652173913043478 |
| Logs | -2.813 |
| Rotatable Bond Count | 9.0 |
| Logd | 1.377 |
| Compound Name | Idesolidine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 466.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 466.184 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 466.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.852340054545456 |
| Inchi | InChI=1S/C23H30O10/c1-13(25)30-22-20(29)23(31-17-5-3-2-4-16(17)27)32-18(12-24)21(22)33-19(28)11-8-14-6-9-15(26)10-7-14/h6-11,16-18,20-24,26-27,29H,2-5,12H2,1H3/b11-8-/t16-,17-,18+,20+,21+,22+,23+/m0/s1 |
| Smiles | CC(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1OC(=O)/C=C\C2=CC=C(C=C2)O)CO)O[C@H]3CCCC[C@@H]3O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Idesia Polycarpa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all