(1S,2S,6S,7S,9R,13R,17S)-14-(hydroxymethyl)-4,15-dimethoxy-2,6,17-trimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-3,11,16-trione
PubChem CID: 101280239
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| Compound Synonyms | CHEMBL4545560 |
|---|---|
| Topological Polar Surface Area | 99.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 855.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1S,2S,6S,7S,9R,13R,17S)-14-(hydroxymethyl)-4,15-dimethoxy-2,6,17-trimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-3,11,16-trione |
| Prediction Hob | 1.0 |
| Xlogp | 1.1 |
| Molecular Formula | C22H28O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UZHFRKPDXFJESQ-LBTVDEKVSA-N |
| Fcsp3 | 0.6818181818181818 |
| Logs | -2.544 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.642 |
| Compound Name | (1S,2S,6S,7S,9R,13R,17S)-14-(hydroxymethyl)-4,15-dimethoxy-2,6,17-trimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-3,11,16-trione |
| 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 | -2.861545800000001 |
| Inchi | InChI=1S/C22H28O7/c1-10-6-14(27-4)20(26)22(3)12(10)7-15-21(2)13(8-16(24)29-15)11(9-23)18(28-5)17(25)19(21)22/h6,10,12-13,15,19,23H,7-9H2,1-5H3/t10-,12+,13+,15-,19+,21-,22+/m1/s1 |
| Smiles | C[C@@H]1C=C(C(=O)[C@]2([C@H]1C[C@@H]3[C@@]4([C@@H]2C(=O)C(=C([C@@H]4CC(=O)O3)CO)OC)C)C)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Picrasma Quassioides (Plant) Rel Props:Source_db:cmaup_ingredients