[(1S,2S,3S,4S,6R)-4-chloro-6-[4-(3,3-dimethyloxiran-2-yl)-3-[(Z)-2-methylbut-2-enoyl]oxybut-1-en-2-yl]-2,3-dihydroxy-3-methylcyclohexyl] (Z)-2-methylbut-2-enoate
PubChem CID: 11656013
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| Compound Synonyms | CHEMBL498256 |
|---|---|
| Topological Polar Surface Area | 106.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 846.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(1S,2S,3S,4S,6R)-4-chloro-6-[4-(3,3-dimethyloxiran-2-yl)-3-[(Z)-2-methylbut-2-enoyl]oxybut-1-en-2-yl]-2,3-dihydroxy-3-methylcyclohexyl] (Z)-2-methylbut-2-enoate |
| Nih Violation | True |
| Prediction Hob | 1.0 |
| Xlogp | 3.9 |
| Is Pains | False |
| Molecular Formula | C25H37ClO7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LGDYOAVRXJYRRK-VVWVYMMPSA-N |
| Fcsp3 | 0.68 |
| Rotatable Bond Count | 10.0 |
| Compound Name | [(1S,2S,3S,4S,6R)-4-chloro-6-[4-(3,3-dimethyloxiran-2-yl)-3-[(Z)-2-methylbut-2-enoyl]oxybut-1-en-2-yl]-2,3-dihydroxy-3-methylcyclohexyl] (Z)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 484.223 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 484.223 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 485.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.618905400000001 |
| Inchi | InChI=1S/C25H37ClO7/c1-9-13(3)22(28)31-17(12-19-24(6,7)33-19)15(5)16-11-18(26)25(8,30)21(27)20(16)32-23(29)14(4)10-2/h9-10,16-21,27,30H,5,11-12H2,1-4,6-8H3/b13-9-,14-10-/t16-,17?,18+,19?,20+,21+,25-/m1/s1 |
| Smiles | C/C=C(/C)\C(=O)O[C@H]1[C@H](C[C@@H]([C@@]([C@H]1O)(C)O)Cl)C(=C)C(CC2C(O2)(C)C)OC(=O)/C(=C\C)/C |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ligularia Cymbulifera (Plant) Rel Props:Source_db:cmaup_ingredients