methyl (1S,4S,5R,9S,10R,12S,13R)-12-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
PubChem CID: 44566696
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| Compound Synonyms | CHEMBL518680 |
|---|---|
| Prediction Swissadme | 1.0 |
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Inchi Key | LUNFPDFYIVVHLQ-WHCUZVCWSA-N |
| Fcsp3 | 0.8571428571428571 |
| Rotatable Bond Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Compound Name | methyl (1S,4S,5R,9S,10R,12S,13R)-12-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 332.235 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 332.235 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 584.0 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 332.5 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | methyl (1S,4S,5R,9S,10R,12S,13R)-12-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -4.4280008 |
| Inchi | InChI=1S/C21H32O3/c1-13-11-21-9-6-16-19(2,17(21)10-15(22)14(13)12-21)7-5-8-20(16,3)18(23)24-4/h14-17,22H,1,5-12H2,2-4H3/t14-,15+,16+,17+,19-,20-,21-/m1/s1 |
| Smiles | C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2C[C@@H]([C@H](C3)C(=C)C4)O)(C)C(=O)OC |
| Xlogp | 4.2 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C21H32O3 |
- 1. Outgoing r'ship
FOUND_INto/from Plectranthus Fruticosus (Plant) Rel Props:Source_db:cmaup_ingredients