[(1S,2S,6R,7R,10R,12R,14S)-14-methyl-5,9-dimethylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-7-yl] (E)-4-hydroxy-2-[[(E)-4-hydroxy-2-methylbut-2-enoyl]oxymethyl]but-2-enoate
PubChem CID: 14845489
Connections displayed (default: 10).
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| Topological Polar Surface Area | 132.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 992.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1S,2S,6R,7R,10R,12R,14S)-14-methyl-5,9-dimethylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-7-yl] (E)-4-hydroxy-2-[[(E)-4-hydroxy-2-methylbut-2-enoyl]oxymethyl]but-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.7 |
| Molecular Formula | C25H30O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DBIHKYLIDCOVHG-IGKGSIDBSA-N |
| Fcsp3 | 0.56 |
| Logs | -3.385 |
| Rotatable Bond Count | 9.0 |
| Logd | 0.77 |
| Compound Name | [(1S,2S,6R,7R,10R,12R,14S)-14-methyl-5,9-dimethylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-7-yl] (E)-4-hydroxy-2-[[(E)-4-hydroxy-2-methylbut-2-enoyl]oxymethyl]but-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 474.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 474.189 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 474.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -2.6100372000000016 |
| Inchi | InChI=1S/C25H30O9/c1-12(5-7-26)22(28)31-11-15(6-8-27)24(30)32-17-9-13(2)16-10-18-25(4,34-18)20(16)21-19(17)14(3)23(29)33-21/h5-6,16-21,26-27H,2-3,7-11H2,1,4H3/b12-5+,15-6+/t16-,17+,18+,19+,20-,21-,25+/m0/s1 |
| Smiles | C/C(=C\CO)/C(=O)OC/C(=C\CO)/C(=O)O[C@@H]1CC(=C)[C@@H]2C[C@@H]3[C@]([C@@H]2[C@@H]4[C@@H]1C(=C)C(=O)O4)(O3)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Equisetum Palustre (Plant) Rel Props:Source_db:cmaup_ingredients