[(1R,4S,5R,8S,9R,10R,11S,13R,15S)-5-formyl-8,13,15-trihydroxy-5,9-dimethyl-14-methylidene-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
PubChem CID: 145977301
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| Compound Synonyms | CHEMBL4204122 |
|---|---|
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 735.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1R,4S,5R,8S,9R,10R,11S,13R,15S)-5-formyl-8,13,15-trihydroxy-5,9-dimethyl-14-methylidene-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 0.7 |
| Molecular Formula | C22H32O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CEHYCMOENRUKOP-YKMFDDBMSA-N |
| Fcsp3 | 0.8181818181818182 |
| Logs | -3.525 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.828 |
| Compound Name | [(1R,4S,5R,8S,9R,10R,11S,13R,15S)-5-formyl-8,13,15-trihydroxy-5,9-dimethyl-14-methylidene-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 392.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 392.22 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 392.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5101504 |
| Inchi | InChI=1S/C22H32O6/c1-12-18(26)21-8-5-15-19(3,11-23)7-6-16(25)20(15,4)17(21)14(28-13(2)24)9-22(12,27)10-21/h11,14-18,25-27H,1,5-10H2,2-4H3/t14-,15+,16-,17-,18+,19-,20-,21+,22-/m0/s1 |
| Smiles | CC(=O)O[C@H]1C[C@@]2(C[C@]3([C@@H]1[C@]4([C@H](CC3)[C@](CC[C@@H]4O)(C)C=O)C)[C@@H](C2=C)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Scoparius (Plant) Rel Props:Source_db:cmaup_ingredients