Laxiflorolide A
PubChem CID: 60154782
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| Compound Synonyms | Laxiflorolide A, (1S,2R,5R,7R,9S,10R,12R)-9-hydroxy-5-((3S,5S)-3-hydroxy-5-methyl-2-oxooxolan-3-yl)-11,11-dimethyl-13-oxatetracyclo(10.2.2.01,10.02,7)hexadecane-8,15-dione, (1S,2R,5R,7R,9S,10R,12R)-9-hydroxy-5-[(3S,5S)-3-hydroxy-5-methyl-2-oxooxolan-3-yl]-11,11-dimethyl-13-oxatetracyclo[10.2.2.01,10.02,7]hexadecane-8,15-dione, CHEMBL2088261 |
|---|---|
| Topological Polar Surface Area | 110.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 790.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1S,2R,5R,7R,9S,10R,12R)-9-hydroxy-5-[(3S,5S)-3-hydroxy-5-methyl-2-oxooxolan-3-yl]-11,11-dimethyl-13-oxatetracyclo[10.2.2.01,10.02,7]hexadecane-8,15-dione |
| Prediction Hob | 0.0 |
| Xlogp | 0.8 |
| Molecular Formula | C22H30O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LEZIAYCXBOCYGM-DGCLIJPESA-N |
| Fcsp3 | 0.8636363636363636 |
| Logs | -2.844 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.093 |
| Compound Name | Laxiflorolide A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 406.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 406.199 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 406.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.804445000000001 |
| Inchi | InChI=1S/C22H30O7/c1-10-8-22(27,19(26)29-10)11-4-5-13-12(6-11)16(24)17(25)18-20(2,3)15-7-14(23)21(13,18)9-28-15/h10-13,15,17-18,25,27H,4-9H2,1-3H3/t10-,11+,12+,13+,15+,17+,18+,21+,22-/m0/s1 |
| Smiles | C[C@H]1C[C@@](C(=O)O1)([C@@H]2CC[C@@H]3[C@@H](C2)C(=O)[C@H]([C@H]4[C@]35CO[C@@H](C4(C)C)CC5=O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Eriocalyx (Plant) Rel Props:Source_db:cmaup_ingredients