[(1R,2S,3R,4R,5R,6R)-3-(2,3-dimethylbut-2-enoyloxy)-2,5,6-trihydroxy-4-[(Z)-2-methylbut-2-enoyl]oxycyclohexyl] 2,3-dimethylbut-2-enoate
PubChem CID: 163025942
Connections displayed (default: 10).
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| Topological Polar Surface Area | 140.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 828.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1R,2S,3R,4R,5R,6R)-3-(2,3-dimethylbut-2-enoyloxy)-2,5,6-trihydroxy-4-[(Z)-2-methylbut-2-enoyl]oxycyclohexyl] 2,3-dimethylbut-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.9 |
| Molecular Formula | C23H34O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CODOKZBNNDDEFR-GMUZSIPBSA-N |
| Fcsp3 | 0.6086956521739131 |
| Logs | -2.721 |
| Rotatable Bond Count | 9.0 |
| Logd | 1.213 |
| Compound Name | [(1R,2S,3R,4R,5R,6R)-3-(2,3-dimethylbut-2-enoyloxy)-2,5,6-trihydroxy-4-[(Z)-2-methylbut-2-enoyl]oxycyclohexyl] 2,3-dimethylbut-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 454.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 454.22 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 454.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.859499200000001 |
| Inchi | InChI=1S/C23H34O9/c1-9-12(6)21(27)31-19-16(25)15(24)18(30-22(28)13(7)10(2)3)17(26)20(19)32-23(29)14(8)11(4)5/h9,15-20,24-26H,1-8H3/b12-9-/t15-,16-,17+,18-,19-,20-/m1/s1 |
| Smiles | C/C=C(/C)\C(=O)O[C@@H]1[C@@H]([C@H]([C@H]([C@@H]([C@H]1OC(=O)C(=C(C)C)C)O)OC(=O)C(=C(C)C)C)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 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