[(2R,3R,4R,5S,6S)-6-[(3S,4S)-4-ethyl-4-methyl-2-oxooxolan-3-yl]oxy-5-hydroxy-2-(hydroxymethyl)-4-[(Z)-2-methylbut-2-enoyl]oxyoxan-3-yl] (Z)-2-methylbut-2-enoate
PubChem CID: 163047499
Connections displayed (default: 10).
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| Topological Polar Surface Area | 138.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 803.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(2R,3R,4R,5S,6S)-6-[(3S,4S)-4-ethyl-4-methyl-2-oxooxolan-3-yl]oxy-5-hydroxy-2-(hydroxymethyl)-4-[(Z)-2-methylbut-2-enoyl]oxyoxan-3-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.2 |
| Molecular Formula | C23H34O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HYVRDAVINPRPHX-QDGROAIRSA-N |
| Fcsp3 | 0.6956521739130435 |
| Logs | -3.25 |
| Rotatable Bond Count | 10.0 |
| Logd | 0.944 |
| Compound Name | [(2R,3R,4R,5S,6S)-6-[(3S,4S)-4-ethyl-4-methyl-2-oxooxolan-3-yl]oxy-5-hydroxy-2-(hydroxymethyl)-4-[(Z)-2-methylbut-2-enoyl]oxyoxan-3-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 470.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 470.215 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 470.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.4894930000000013 |
| Inchi | InChI=1S/C23H34O10/c1-7-12(4)19(26)31-16-14(10-24)30-22(15(25)17(16)32-20(27)13(5)8-2)33-18-21(28)29-11-23(18,6)9-3/h7-8,14-18,22,24-25H,9-11H2,1-6H3/b12-7-,13-8-/t14-,15+,16-,17-,18-,22+,23+/m1/s1 |
| Smiles | CC[C@]1(COC(=O)[C@H]1O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)OC(=O)/C(=C\C)/C)OC(=O)/C(=C\C)/C)O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Astilbe Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Astilbe Macroflora (Plant) Rel Props:Source_db:cmaup_ingredients