(4aR,7R,10aS)-1,3,4,5,6,7,8,9,10,10a-Decahydro-7-hydroxy-1,1-dimethyl-7-(1-methylethyl)-4a(2H)-phenanthrenecarboxylic acid
PubChem CID: 101787485
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| Compound Synonyms | (4aR,7R,10aS)-1,3,4,5,6,7,8,9,10,10a-Decahydro-7-hydroxy-1,1-dimethyl-7-(1-methylethyl)-4a(2H)-phenanthrenecarboxylic acid, 173932-79-1, DTXSID601104582 |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 545.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (4aR,7R,10aS)-7-hydroxy-1,1-dimethyl-7-propan-2-yl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthrene-4a-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 3.9 |
| Molecular Formula | C20H32O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BUPPRASFVFZARE-DBVUQKKJSA-N |
| Fcsp3 | 0.85 |
| Logs | -4.16 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.566 |
| Compound Name | (4aR,7R,10aS)-1,3,4,5,6,7,8,9,10,10a-Decahydro-7-hydroxy-1,1-dimethyl-7-(1-methylethyl)-4a(2H)-phenanthrenecarboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 320.235 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 320.235 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 320.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.033983 |
| Inchi | InChI=1S/C20H32O3/c1-13(2)19(23)11-8-15-14(12-19)6-7-16-18(3,4)9-5-10-20(15,16)17(21)22/h13,16,23H,5-12H2,1-4H3,(H,21,22)/t16-,19+,20-/m0/s1 |
| Smiles | CC(C)[C@]1(CCC2=C(C1)CC[C@@H]3[C@@]2(CCCC3(C)C)C(=O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Clausena Vestita (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Fraxinus Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Isodon Lophanthoides (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Sauromatum Giganteum (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Stylophorum Diphyllum (Plant) Rel Props:Source_db:cmaup_ingredients