(1S,4R,9S,10S,11S,13S,16R)-11,16-dihydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-3,15-dione
PubChem CID: 90670215
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| Compound Synonyms | CHEMBL3233973 |
|---|---|
| Topological Polar Surface Area | 74.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 650.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1S,4R,9S,10S,11S,13S,16R)-11,16-dihydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-3,15-dione |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Molecular Formula | C20H28O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JLKBHAAAVQFJPZ-FHALXRMRSA-N |
| Fcsp3 | 0.8 |
| Logs | -3.562 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.536 |
| Compound Name | (1S,4R,9S,10S,11S,13S,16R)-11,16-dihydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-3,15-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 332.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 332.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 332.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.249328 |
| Inchi | InChI=1S/C20H28O4/c1-10-11-8-12(21)15-19(4)7-5-6-18(2,3)14(19)13(22)9-20(15,16(10)23)17(11)24/h11-12,14-15,17,21,24H,1,5-9H2,2-4H3/t11-,12-,14+,15-,17+,19+,20+/m0/s1 |
| Smiles | C[C@@]12CCCC([C@H]1C(=O)C[C@]34[C@H]2[C@H](C[C@H]([C@H]3O)C(=C)C4=O)O)(C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Wikstroemioides (Plant) Rel Props:Source_db:cmaup_ingredients