(1R,4aR,5R,7R,8aR)-5-[(3R)-4-carboxy-3-methylbutyl]-7-hydroxy-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
PubChem CID: 163039855
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| Topological Polar Surface Area | 94.8 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 556.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1R,4aR,5R,7R,8aR)-5-[(3R)-4-carboxy-3-methylbutyl]-7-hydroxy-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 3.4 |
| Molecular Formula | C20H32O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OYUMNEJRJPISJI-ZAPIXYCPSA-N |
| Fcsp3 | 0.8 |
| Logs | -2.371 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.41 |
| Compound Name | (1R,4aR,5R,7R,8aR)-5-[(3R)-4-carboxy-3-methylbutyl]-7-hydroxy-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 352.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 352.225 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 352.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7839202000000007 |
| Inchi | InChI=1S/C20H32O5/c1-12(10-17(22)23)6-7-14-13(2)15(21)11-16-19(14,3)8-5-9-20(16,4)18(24)25/h12,14-16,21H,2,5-11H2,1,3-4H3,(H,22,23)(H,24,25)/t12-,14+,15-,16-,19-,20-/m1/s1 |
| Smiles | C[C@H](CC[C@H]1C(=C)[C@@H](C[C@@H]2[C@@]1(CCC[C@@]2(C)C(=O)O)C)O)CC(=O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eleutherococcus Sessiliflorus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Xeranthemum Cylindraceum (Plant) Rel Props:Source_db:cmaup_ingredients