12Alpha-Hydroxy-8,15-Isopimaradien-18-Oic Acid
PubChem CID: 51040469
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| Compound Synonyms | CHEBI:69962, 12alpha-hydroxy-8,15-isopimaradien-18-oic acid, CHEMBL1689207, Q27138307, (1R,4aS,6S,7S,10aR)-7-ethenyl-6-hydroxy-1,4a,7-trimethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 577.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,4aS,6S,7S,10aR)-7-ethenyl-6-hydroxy-1,4a,7-trimethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 3.8 |
| Molecular Formula | C20H30O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YMYLSONMRJEVBJ-QQXMDYFESA-N |
| Fcsp3 | 0.75 |
| Logs | -3.009 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.345 |
| Compound Name | 12Alpha-Hydroxy-8,15-Isopimaradien-18-Oic Acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 318.219 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 318.219 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 318.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.101633400000001 |
| Inchi | InChI=1S/C20H30O3/c1-5-18(2)12-13-7-8-15-19(3,14(13)11-16(18)21)9-6-10-20(15,4)17(22)23/h5,15-16,21H,1,6-12H2,2-4H3,(H,22,23)/t15-,16+,18-,19-,20-/m1/s1 |
| Smiles | C[C@]12CCC[C@@]([C@@H]1CCC3=C2C[C@@H]([C@](C3)(C)C=C)O)(C)C(=O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Metasequoia Glyptostroboides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all