(1S,4S,5R,9S,10S,13R)-5-hydroxy-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-14-carboxylic acid
PubChem CID: 145950665
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| Compound Synonyms | CHEMBL4175356 |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 553.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,4S,5R,9S,10S,13R)-5-hydroxy-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-14-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 4.1 |
| Molecular Formula | C19H28O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CGCIUYRQXHZTHI-KIAPVTNNSA-N |
| Fcsp3 | 0.8421052631578947 |
| Logs | -3.195 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.816 |
| Compound Name | (1S,4S,5R,9S,10S,13R)-5-hydroxy-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-14-carboxylic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 304.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 304.204 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 304.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.212966 |
| Inchi | InChI=1S/C19H28O3/c1-17-7-3-8-18(2,22)14(17)6-9-19-10-12(4-5-15(17)19)13(11-19)16(20)21/h11-12,14-15,22H,3-10H2,1-2H3,(H,20,21)/t12-,14+,15+,17-,18-,19+/m1/s1 |
| Smiles | C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@H](C3)C(=C4)C(=O)O)(C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Zea Mays (Plant) Rel Props:Source_db:cmaup_ingredients