(1R,3R,6R,7S,10R,13R,14R)-5,5,14-trimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadec-4(8)-ene-3,6,7,14-tetrol
PubChem CID: 155538325
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| Compound Synonyms | CHEMBL4476329 |
|---|---|
| Topological Polar Surface Area | 80.9 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 636.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1R,3R,6R,7S,10R,13R,14R)-5,5,14-trimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadec-4(8)-ene-3,6,7,14-tetrol |
| Prediction Hob | 1.0 |
| Xlogp | 0.5 |
| Molecular Formula | C20H30O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CAMDTOWWADSNBM-QQILGUIASA-N |
| Fcsp3 | 0.8 |
| Logs | -2.579 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.266 |
| Compound Name | (1R,3R,6R,7S,10R,13R,14R)-5,5,14-trimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadec-4(8)-ene-3,6,7,14-tetrol |
| 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 | -2.2034272 |
| Inchi | InChI=1S/C20H30O4/c1-10-12-6-5-11-7-20(12,9-19(11,4)24)8-13(21)15-14(10)16(22)17(23)18(15,2)3/h11-13,16-17,21-24H,1,5-9H2,2-4H3/t11-,12+,13-,16+,17+,19-,20-/m1/s1 |
| Smiles | C[C@]1(C[C@]23C[C@H]1CC[C@H]2C(=C)C4=C([C@@H](C3)O)C([C@H]([C@H]4O)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