(1S,4S,5R,9S,10R,13S,14S)-14-(acetyloxymethyl)-14-hydroxy-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
PubChem CID: 15378750
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| Compound Synonyms | CHEMBL490354 |
|---|---|
| Topological Polar Surface Area | 83.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 661.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1S,4S,5R,9S,10R,13S,14S)-14-(acetyloxymethyl)-14-hydroxy-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 4.0 |
| Molecular Formula | C22H34O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JLYYLRJNDUJLOW-RWFJALSOSA-N |
| Fcsp3 | 0.9090909090909092 |
| Logs | -3.412 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.351 |
| Compound Name | (1S,4S,5R,9S,10R,13S,14S)-14-(acetyloxymethyl)-14-hydroxy-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 378.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 378.241 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 378.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.4301558000000005 |
| Inchi | InChI=1S/C22H34O5/c1-14(23)27-13-22(26)12-21-10-7-16-19(2,17(21)6-5-15(22)11-21)8-4-9-20(16,3)18(24)25/h15-17,26H,4-13H2,1-3H3,(H,24,25)/t15-,16-,17-,19+,20+,21-,22+/m0/s1 |
| Smiles | CC(=O)OC[C@@]1(C[C@@]23CC[C@H]4[C@]([C@@H]2CC[C@H]1C3)(CCC[C@@]4(C)C(=O)O)C)O |
| 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 - 2. Outgoing r'ship
FOUND_INto/from Annona Squamosa (Plant) Rel Props:Source_db:cmaup_ingredients