(1R,4S,5R,9S,10S,12S,13R,15S)-12-acetyloxy-15-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
PubChem CID: 11234246
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| Compound Synonyms | CHEMBL517448 |
|---|---|
| Prediction Swissadme | 1.0 |
| Topological Polar Surface Area | 83.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Inchi Key | GPMKNKRTOWLBPI-YRZBSQLHSA-N |
| Fcsp3 | 0.8181818181818182 |
| Rotatable Bond Count | 3.0 |
| Heavy Atom Count | 27.0 |
| Compound Name | (1R,4S,5R,9S,10S,12S,13R,15S)-12-acetyloxy-15-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 376.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 376.225 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 701.0 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 376.5 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1R,4S,5R,9S,10S,12S,13R,15S)-12-acetyloxy-15-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -3.9796566000000007 |
| Inchi | InChI=1S/C22H32O5/c1-12-14-11-22(18(12)24)9-6-16-20(3,7-5-8-21(16,4)19(25)26)17(22)10-15(14)27-13(2)23/h14-18,24H,1,5-11H2,2-4H3,(H,25,26)/t14-,15+,16+,17+,18+,20-,21-,22-/m1/s1 |
| Smiles | CC(=O)O[C@H]1C[C@H]2[C@@]3(CCC[C@@]([C@H]3CC[C@@]24C[C@@H]1C(=C)[C@@H]4O)(C)C(=O)O)C |
| Xlogp | 3.2 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C22H32O5 |
- 1. Outgoing r'ship
FOUND_INto/from Plectranthus Fruticosus (Plant) Rel Props:Source_db:cmaup_ingredients