[(1R,2R,4R,5R,8S,9R,10S,11S,13R)-11-acetyloxy-2,8,13-trihydroxy-5,9-dimethyl-14-methylidene-15-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate
PubChem CID: 145968472
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL4218336 |
|---|---|
| Topological Polar Surface Area | 130.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 883.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1R,2R,4R,5R,8S,9R,10S,11S,13R)-11-acetyloxy-2,8,13-trihydroxy-5,9-dimethyl-14-methylidene-15-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate |
| Prediction Hob | 0.0 |
| Xlogp | 0.7 |
| Molecular Formula | C24H34O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JDJXGNBUMZGMJZ-MIUMWTRTSA-N |
| Fcsp3 | 0.7916666666666666 |
| Logs | -3.547 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.738 |
| Compound Name | [(1R,2R,4R,5R,8S,9R,10S,11S,13R)-11-acetyloxy-2,8,13-trihydroxy-5,9-dimethyl-14-methylidene-15-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 450.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 450.225 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 450.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.750573600000002 |
| Inchi | InChI=1S/C24H34O8/c1-12-20(29)24-10-23(12,30)9-15(32-14(3)26)19(24)22(5)16(8-18(24)28)21(4,7-6-17(22)27)11-31-13(2)25/h15-19,27-28,30H,1,6-11H2,2-5H3/t15-,16+,17-,18+,19-,21-,22-,23-,24-/m0/s1 |
| Smiles | CC(=O)OC[C@@]1(CC[C@@H]([C@@]2([C@@H]1C[C@H]([C@]34[C@H]2[C@H](C[C@](C3)(C(=C)C4=O)O)OC(=O)C)O)C)O)C |
| 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