(1R,2R,4S,5R,9S,10S,12S,13R)-12-acetyloxy-2-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
PubChem CID: 11176346
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| Compound Synonyms | CHEMBL450897 |
|---|---|
| Topological Polar Surface Area | 83.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 701.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1R,2R,4S,5R,9S,10S,12S,13R)-12-acetyloxy-2-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Is Pains | False |
| Molecular Formula | C22H32O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AHVWHMRWTAXJKA-QNOXAFRZSA-N |
| Fcsp3 | 0.8181818181818182 |
| Rotatable Bond Count | 3.0 |
| Compound Name | (1R,2R,4S,5R,9S,10S,12S,13R)-12-acetyloxy-2-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 |
| Brenk Violation | True |
| Monoisotopic Mass | 376.225 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 376.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9481566000000003 |
| Inchi | InChI=1S/C22H32O5/c1-12-10-22-11-14(12)15(27-13(2)23)8-17(22)20(3)6-5-7-21(4,19(25)26)16(20)9-18(22)24/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]3C[C@H]([C@@]24C[C@@H]1C(=C)C4)O)(C)C(=O)O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Plectranthus Fruticosus (Plant) Rel Props:Source_db:cmaup_ingredients