Triptohairic acid
PubChem CID: 100929735
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| Compound Synonyms | Triptohairic acid, 220209-71-2, CHEBI:132614, AKOS040735318, DA-78636, (4aS,10aS)-6-methoxy-1,4a-dimethyl-7-(propan-2-yl)-3,4,4a,9,10,10a-hexahydrophenanthrene-2-carboxylic acid, (4aS,10aS)-6-methoxy-1,4a-dimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthrene-2-carboxylic acid |
|---|---|
| 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)-6-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 | 1.0 |
| Inchi Key | DJRFNRVSOMFEMZ-UWJYYQICSA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -1.046 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.887 |
| Compound Name | Triptohairic acid |
| Prediction Hob Swissadme | 1.0 |
| 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 | -4.912602399999999 |
| Inchi | InChI=1S/C21H28O3/c1-12(2)16-10-14-6-7-17-13(3)15(20(22)23)8-9-21(17,4)18(14)11-19(16)24-5/h10-12,17H,6-9H2,1-5H3,(H,22,23)/t17-,21-/m0/s1 |
| Smiles | CC1=C(CC[C@]2([C@H]1CCC3=CC(=C(C=C32)OC)C(C)C)C)C(=O)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tripterygium Wilfordii (Plant) Rel Props:Source_db:cmaup_ingredients