[(1R,2S,4S,5S,9R,10S,11R,13R)-11-acetyloxy-2-hydroxy-5,9-dimethyl-14-methylidene-15-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate
PubChem CID: 71720110
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| Compound Synonyms | CHEMBL2337577 |
|---|---|
| Topological Polar Surface Area | 89.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 804.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1R,2S,4S,5S,9R,10S,11R,13R)-11-acetyloxy-2-hydroxy-5,9-dimethyl-14-methylidene-15-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C24H34O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QNEZSDDLINHAAS-XWQQUSFCSA-N |
| Fcsp3 | 0.7916666666666666 |
| Logs | -3.703 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.239 |
| Compound Name | [(1R,2S,4S,5S,9R,10S,11R,13R)-11-acetyloxy-2-hydroxy-5,9-dimethyl-14-methylidene-15-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 418.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 418.236 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 418.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.083086000000002 |
| Inchi | InChI=1S/C24H34O6/c1-13-16-9-17(30-15(3)26)20-23(5)8-6-7-22(4,12-29-14(2)25)18(23)10-19(27)24(20,11-16)21(13)28/h16-20,27H,1,6-12H2,2-5H3/t16-,17+,18+,19-,20-,22+,23+,24-/m0/s1 |
| Smiles | CC(=O)OC[C@]1(CCC[C@@]2([C@@H]1C[C@@H]([C@]34[C@H]2[C@@H](C[C@@H](C3)C(=C)C4=O)OC(=O)C)O)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Croton Tonkinensis (Plant) Rel Props:Source_db:cmaup_ingredients