[(1S,2R,5S,6R,9S,10R,13R)-5,13-dihydroxy-2,6,10-trimethyl-11-oxo-8-oxatetracyclo[7.3.1.01,5.06,10]tridecan-9-yl] 2-methyl-3-oxocyclopentene-1-carboxylate
PubChem CID: 72705258
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| Compound Synonyms | CHEMBL2431475 |
|---|---|
| Topological Polar Surface Area | 110.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 907.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1S,2R,5S,6R,9S,10R,13R)-5,13-dihydroxy-2,6,10-trimethyl-11-oxo-8-oxatetracyclo[7.3.1.01,5.06,10]tridecan-9-yl] 2-methyl-3-oxocyclopentene-1-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 0.3 |
| Molecular Formula | C22H28O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BIBFBLSEWSBVEL-DWRALUFWSA-N |
| Fcsp3 | 0.7727272727272727 |
| Logs | -4.62 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.25 |
| Compound Name | [(1S,2R,5S,6R,9S,10R,13R)-5,13-dihydroxy-2,6,10-trimethyl-11-oxo-8-oxatetracyclo[7.3.1.01,5.06,10]tridecan-9-yl] 2-methyl-3-oxocyclopentene-1-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 404.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 404.184 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 404.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.3638458000000013 |
| Inchi | InChI=1S/C22H28O7/c1-11-7-8-21(27)18(3)10-28-22(29-16(25)13-5-6-14(23)12(13)2)17(26)20(11,21)9-15(24)19(18,22)4/h11,17,26-27H,5-10H2,1-4H3/t11-,17-,18+,19+,20+,21+,22-/m1/s1 |
| Smiles | C[C@@H]1CC[C@]2([C@@]13CC(=O)[C@]4([C@@]2(CO[C@]4([C@@H]3O)OC(=O)C5=C(C(=O)CC5)C)C)C)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Illicium Majus (Plant) Rel Props:Source_db:cmaup_ingredients