7-Hydroxy-1,4a-dimethyl-8-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
PubChem CID: 5315694
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| Compound Synonyms | SPBio_001856, Spectrum2_001748, 4?-Carboxy-19-nortotarol, SCHEMBL5522477, DTXSID001113070, FCA10239, CCG-38800, 2785-57-1, 1,2,3,4,4a,9,10,10a-Octahydro-7-hydroxy-1,4a-dimethyl-8-(1-methylethyl)-1-phenanthrenecarboxylic 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 | 474.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7-hydroxy-1,4a-dimethyl-8-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 5.2 |
| Is Pains | False |
| Molecular Formula | C20H28O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ODFSGGBGOKCJFA-UHFFFAOYSA-N |
| Fcsp3 | 0.65 |
| Rotatable Bond Count | 2.0 |
| Compound Name | 7-Hydroxy-1,4a-dimethyl-8-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 316.204 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 316.204 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 316.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.66017767826087 |
| Inchi | InChI=1S/C20H28O3/c1-12(2)17-13-6-9-16-19(3,14(13)7-8-15(17)21)10-5-11-20(16,4)18(22)23/h7-8,12,16,21H,5-6,9-11H2,1-4H3,(H,22,23) |
| Smiles | CC(C)C1=C(C=CC2=C1CCC3C2(CCCC3(C)C(=O)O)C)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Podocarpus Macrophyllus (Plant) Rel Props:Source_db:cmaup_ingredients