(1S,4S,5R,9S,10R,13R,14R)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5,14-dicarboxylic acid
PubChem CID: 44575984
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| Compound Synonyms | ent-kauran-17,19-dioic acid, 60761-79-7, CHEMBL485276, AKOS032962188, FS-8866, CS-0144873 |
|---|---|
| Topological Polar Surface Area | 74.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 586.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1S,4S,5R,9S,10R,13R,14R)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5,14-dicarboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 4.8 |
| Molecular Formula | C20H30O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HITLMPHPGUZLGI-FDBLAFQCSA-N |
| Fcsp3 | 0.9 |
| Logs | -3.368 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.06 |
| Compound Name | (1S,4S,5R,9S,10R,13R,14R)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5,14-dicarboxylic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 334.214 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 334.214 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 334.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.7993272000000005 |
| Inchi | InChI=1S/C20H30O4/c1-18-7-3-8-19(2,17(23)24)14(18)6-9-20-10-12(4-5-15(18)20)13(11-20)16(21)22/h12-15H,3-11H2,1-2H3,(H,21,22)(H,23,24)/t12-,13-,14+,15+,18-,19-,20+/m1/s1 |
| Smiles | C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@H](C3)[C@@H](C4)C(=O)O)(C)C(=O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Annona Squamosa (Plant) Rel Props:Source_db:cmaup_ingredients