(4aS,10aS)-8-methoxy-1,4a-dimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthrene-2-carboxylic acid
PubChem CID: 10449188
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| Compound Synonyms | C21H28O3 |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 535.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (4aS,10aS)-8-methoxy-1,4a-dimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthrene-2-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 4.8 |
| Molecular Formula | C21H28O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UAEUNTXALQHLMF-UWJYYQICSA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -3.475 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.676 |
| Compound Name | (4aS,10aS)-8-methoxy-1,4a-dimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthrene-2-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 328.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 328.204 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 328.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.485952799999999 |
| Inchi | InChI=1S/C21H28O3/c1-12(2)14-6-9-18-16(19(14)24-5)7-8-17-13(3)15(20(22)23)10-11-21(17,18)4/h6,9,12,17H,7-8,10-11H2,1-5H3,(H,22,23)/t17-,21-/m0/s1 |
| Smiles | CC1=C(CC[C@]2([C@H]1CCC3=C2C=CC(=C3OC)C(C)C)C)C(=O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tripterygium Hypoglaucum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Tripterygium Wilfordii (Plant) Rel Props:Source_db:cmaup_ingredients