(1R,3R,4R,8S,10R,13R,14R)-3,4,14-trihydroxy-5,5,14-trimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadecan-6-one
PubChem CID: 155531500
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| Compound Synonyms | CHEMBL4466179 |
|---|---|
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 625.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1R,3R,4R,8S,10R,13R,14R)-3,4,14-trihydroxy-5,5,14-trimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadecan-6-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.0 |
| Molecular Formula | C20H30O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YAORPCCQMOCHAF-UANYPFSNSA-N |
| Fcsp3 | 0.85 |
| Logs | -3.63 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.517 |
| Compound Name | (1R,3R,4R,8S,10R,13R,14R)-3,4,14-trihydroxy-5,5,14-trimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadecan-6-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 334.214 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 334.214 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 334.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5436272000000004 |
| Inchi | InChI=1S/C20H30O4/c1-11-13-6-5-12-8-19(13,10-18(12,4)23)9-16(22)20(24)14(11)7-15(21)17(20,2)3/h12-14,16,22-24H,1,5-10H2,2-4H3/t12-,13+,14+,16-,18-,19-,20+/m1/s1 |
| Smiles | C[C@]1(C[C@]23C[C@H]1CC[C@H]2C(=C)[C@@H]4CC(=O)C([C@]4([C@@H](C3)O)O)(C)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pieris Japonica (Plant) Rel Props:Source_db:cmaup_ingredients