(1R,4S,5S,9S,10S,13R,15R)-15-acetyloxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
PubChem CID: 118737260
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| Compound Synonyms | CHEMBL3426517 |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 669.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1R,4S,5S,9S,10S,13R,15R)-15-acetyloxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 4.5 |
| Molecular Formula | C22H32O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AQBQBBLJTDSVLC-XHMTVPDMSA-N |
| Fcsp3 | 0.8181818181818182 |
| Logs | -3.768 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.828 |
| Compound Name | (1R,4S,5S,9S,10S,13R,15R)-15-acetyloxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 360.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 360.23 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 360.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.724662800000001 |
| Inchi | InChI=1S/C22H32O4/c1-13-15-6-7-17-20(3)9-5-10-21(4,19(24)25)16(20)8-11-22(17,12-15)18(13)26-14(2)23/h15-18H,1,5-12H2,2-4H3,(H,24,25)/t15-,16+,17+,18-,20-,21+,22-/m1/s1 |
| Smiles | CC(=O)O[C@@H]1C(=C)[C@@H]2CC[C@@H]3[C@]1(C2)CC[C@H]4[C@]3(CCC[C@]4(C)C(=O)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Jungermannia Hyalina (Plant) Rel Props:Source_db:cmaup_ingredients