[(1S,2S,6R,7R,9R,10S,11S,12R,14S)-11-acetyloxy-9-hydroxy-9-(hydroxymethyl)-14-methyl-5-methylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-7-yl] (E)-4-hydroxy-2-methylbut-2-enoate
PubChem CID: 11328460
Connections displayed (default: 10).
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| Topological Polar Surface Area | 152.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 895.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1S,2S,6R,7R,9R,10S,11S,12R,14S)-11-acetyloxy-9-hydroxy-9-(hydroxymethyl)-14-methyl-5-methylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-7-yl] (E)-4-hydroxy-2-methylbut-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | -0.7 |
| Molecular Formula | C22H28O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XXDDPYGIIXZQBL-ROZFHUFVSA-N |
| Fcsp3 | 0.6818181818181818 |
| Logs | -2.475 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.334 |
| Compound Name | [(1S,2S,6R,7R,9R,10S,11S,12R,14S)-11-acetyloxy-9-hydroxy-9-(hydroxymethyl)-14-methyl-5-methylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-7-yl] (E)-4-hydroxy-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 452.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 452.168 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 452.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.7737272000000013 |
| Inchi | InChI=1S/C22H28O10/c1-9(5-6-23)19(26)30-12-7-22(28,8-24)15-14(16-13(12)10(2)20(27)31-16)21(4)18(32-21)17(15)29-11(3)25/h5,12-18,23-24,28H,2,6-8H2,1,3-4H3/b9-5+/t12-,13-,14+,15+,16+,17+,18-,21+,22+/m1/s1 |
| Smiles | C/C(=C\CO)/C(=O)O[C@@H]1C[C@@]([C@H]2[C@@H]([C@@H]3[C@@H]1C(=C)C(=O)O3)[C@]4([C@@H]([C@H]2OC(=O)C)O4)C)(CO)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eupatorium Lindleyanum (Plant) Rel Props:Source_db:cmaup_ingredients