(1S,4S,5S,6R,9S,10R,13R,14S)-5,6-dihydroxy-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylic acid
PubChem CID: 145956583
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| Compound Synonyms | CHEMBL4164037 |
|---|---|
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 533.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1S,4S,5S,6R,9S,10R,13R,14S)-5,6-dihydroxy-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C19H30O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XLSFMGWMUKMGML-HOHCIHLSSA-N |
| Fcsp3 | 0.9473684210526316 |
| Logs | -3.663 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.677 |
| Compound Name | (1S,4S,5S,6R,9S,10R,13R,14S)-5,6-dihydroxy-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 322.214 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 322.214 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 322.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6253589999999996 |
| Inchi | InChI=1S/C19H30O4/c1-17-7-6-15(20)18(2,23)13(17)5-8-19-9-11(3-4-14(17)19)12(10-19)16(21)22/h11-15,20,23H,3-10H2,1-2H3,(H,21,22)/t11-,12+,13+,14+,15-,17-,18+,19+/m1/s1 |
| Smiles | C[C@@]12CC[C@H]([C@@]([C@H]1CC[C@]34[C@H]2CC[C@H](C3)[C@H](C4)C(=O)O)(C)O)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