(1S,4R,9R,10R,13R,14S)-9-methyl-5-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylic acid
PubChem CID: 162971493
Connections displayed (default: 10).
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| Topological Polar Surface Area | 37.3 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 496.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,4R,9R,10R,13R,14S)-9-methyl-5-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 5.1 |
| Molecular Formula | C19H28O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WMEDLAURVXZWQZ-DGUWLTKGSA-N |
| Fcsp3 | 0.8421052631578947 |
| Logs | -4.682 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.611 |
| Compound Name | (1S,4R,9R,10R,13R,14S)-9-methyl-5-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 288.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 288.209 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 288.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.7563721999999995 |
| Inchi | InChI=1S/C19H28O2/c1-12-4-3-8-18(2)15(12)7-9-19-10-13(5-6-16(18)19)14(11-19)17(20)21/h13-16H,1,3-11H2,2H3,(H,20,21)/t13-,14+,15-,16+,18-,19+/m1/s1 |
| Smiles | C[C@@]12CCCC(=C)[C@H]1CC[C@]34[C@H]2CC[C@H](C3)[C@H](C4)C(=O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Maritima (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Bupleurum Falcatum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Magnolia Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Rheum Maximowiczii (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Stemona Tuberosa (Plant) Rel Props:Source_db:cmaup_ingredients