(1S,4R,9R,10R,13S,14S)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylic acid
PubChem CID: 44566414
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| Compound Synonyms | CHEMBL491696 |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| 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,13S,14S)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 6.3 |
| Molecular Formula | C20H32O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KNCGYSOHQZGPKT-CVIRXWHJSA-N |
| Fcsp3 | 0.95 |
| Logs | -4.594 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.734 |
| Compound Name | (1S,4R,9R,10R,13S,14S)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 304.24 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 304.24 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 304.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.6118388 |
| Inchi | InChI=1S/C20H32O2/c1-18(2)8-4-9-19(3)15(18)7-10-20-11-13(5-6-16(19)20)14(12-20)17(21)22/h13-16H,4-12H2,1-3H3,(H,21,22)/t13-,14-,15+,16-,19+,20-/m0/s1 |
| Smiles | C[C@@]12CCCC([C@H]1CC[C@]34[C@H]2CC[C@@H](C3)[C@H](C4)C(=O)O)(C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Annona Glabra (Plant) Rel Props:Source_db:cmaup_ingredients