(1S,4S,5R,7S,9S,10R,13R,14S)-7-hydroxy-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5,14-dicarboxylic acid
PubChem CID: 145952294
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| Compound Synonyms | CHEMBL4173479 |
|---|---|
| Topological Polar Surface Area | 94.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 617.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1S,4S,5R,7S,9S,10R,13R,14S)-7-hydroxy-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5,14-dicarboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 3.4 |
| Molecular Formula | C20H30O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KFONERHHCLKHTM-UCWNZCKUSA-N |
| Fcsp3 | 0.9 |
| Logs | -2.804 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.865 |
| Compound Name | (1S,4S,5R,7S,9S,10R,13R,14S)-7-hydroxy-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5,14-dicarboxylic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 350.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 350.209 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 350.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.054321000000001 |
| Inchi | InChI=1S/C20H30O5/c1-18-8-12(21)9-19(2,17(24)25)14(18)5-6-20-7-11(3-4-15(18)20)13(10-20)16(22)23/h11-15,21H,3-10H2,1-2H3,(H,22,23)(H,24,25)/t11-,12+,13+,14+,15+,18-,19-,20+/m1/s1 |
| Smiles | C[C@@]12C[C@@H](C[C@@]([C@H]1CC[C@]34[C@H]2CC[C@H](C3)[C@H](C4)C(=O)O)(C)C(=O)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