[(1S,2R,3S,4S,5R)-5-[4-(3,3-dimethyloxiran-2-yl)-3-[(Z)-2-methylbut-2-enoyl]oxybut-1-en-2-yl]-2,4-dihydroxy-2-methyl-3-[(Z)-2-methylbut-2-enoyl]oxycyclohexyl] (Z)-2-methylbut-2-enoate
PubChem CID: 11534058
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| Compound Synonyms | CHEMBL500647 |
|---|---|
| Topological Polar Surface Area | 132.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1070.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(1S,2R,3S,4S,5R)-5-[4-(3,3-dimethyloxiran-2-yl)-3-[(Z)-2-methylbut-2-enoyl]oxybut-1-en-2-yl]-2,4-dihydroxy-2-methyl-3-[(Z)-2-methylbut-2-enoyl]oxycyclohexyl] (Z)-2-methylbut-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.4 |
| Molecular Formula | C30H44O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XFKBVORRLBQIQI-FPUQGLHXSA-N |
| Fcsp3 | 0.6333333333333333 |
| Logs | -3.808 |
| Rotatable Bond Count | 13.0 |
| Logd | 2.032 |
| Compound Name | [(1S,2R,3S,4S,5R)-5-[4-(3,3-dimethyloxiran-2-yl)-3-[(Z)-2-methylbut-2-enoyl]oxybut-1-en-2-yl]-2,4-dihydroxy-2-methyl-3-[(Z)-2-methylbut-2-enoyl]oxycyclohexyl] (Z)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 548.299 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 548.299 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 548.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -5.130572600000001 |
| Inchi | InChI=1S/C30H44O9/c1-11-16(4)26(32)36-21(15-22-29(8,9)39-22)19(7)20-14-23(37-27(33)17(5)12-2)30(10,35)25(24(20)31)38-28(34)18(6)13-3/h11-13,20-25,31,35H,7,14-15H2,1-6,8-10H3/b16-11-,17-12-,18-13-/t20-,21?,22?,23+,24+,25+,30-/m1/s1 |
| Smiles | C/C=C(/C)\C(=O)O[C@H]1C[C@@H]([C@@H]([C@@H]([C@]1(C)O)OC(=O)/C(=C\C)/C)O)C(=C)C(CC2C(O2)(C)C)OC(=O)/C(=C\C)/C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ligularia Cymbulifera (Plant) Rel Props:Source_db:cmaup_ingredients