15-Acetoxy-kaurenoic acid methyl ester
PubChem CID: 46233563
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| Compound Synonyms | CHEMBL598600, 15-Acetoxy-kaurenoic acid methyl ester |
|---|---|
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 684.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | methyl (1R,4S,5R,9S,10S,13R,15S)-15-acetyloxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 4.8 |
| Molecular Formula | C23H34O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QLTYOHMTRZEZPE-WJPQBGAJSA-N |
| Fcsp3 | 0.8260869565217391 |
| Logs | -4.906 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.37 |
| Compound Name | 15-Acetoxy-kaurenoic acid methyl ester |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 374.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 374.246 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 374.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.9535302 |
| Inchi | InChI=1S/C23H34O4/c1-14-16-7-8-18-21(3)10-6-11-22(4,20(25)26-5)17(21)9-12-23(18,13-16)19(14)27-15(2)24/h16-19H,1,6-13H2,2-5H3/t16-,17+,18+,19+,21-,22-,23-/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)OC)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Crinum Laurentii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Euphorbia Helioscopia (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Maytenus Buchananii (Plant) Rel Props:Source_db:cmaup_ingredients