(1S,2R,6R,7R,10R,13S)-2,6,12-trimethyltetracyclo[11.2.1.01,10.02,7]hexadec-11-ene-6-carboxylic acid
PubChem CID: 162845379
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| Topological Polar Surface Area | 37.3 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 550.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,2R,6R,7R,10R,13S)-2,6,12-trimethyltetracyclo[11.2.1.01,10.02,7]hexadec-11-ene-6-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 5.3 |
| Molecular Formula | C20H30O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NAXNFKLYIAMLNJ-AENSMRSESA-N |
| Fcsp3 | 0.85 |
| Logs | -4.262 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.543 |
| Compound Name | (1S,2R,6R,7R,10R,13S)-2,6,12-trimethyltetracyclo[11.2.1.01,10.02,7]hexadec-11-ene-6-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 302.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 302.225 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 302.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.9693396 |
| Inchi | InChI=1S/C20H30O2/c1-13-11-15-5-6-16-18(2,17(21)22)8-4-9-19(16,3)20(15)10-7-14(13)12-20/h11,14-16H,4-10,12H2,1-3H3,(H,21,22)/t14-,15+,16-,18+,19+,20-/m0/s1 |
| Smiles | CC1=C[C@H]2CC[C@H]3[C@](CCC[C@]3([C@]24CC[C@H]1C4)C)(C)C(=O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Maculata (Plant) Rel Props:Source_db:cmaup_ingredients