[(1S,4S,9S,10R,13R)-5-(acetyloxymethyl)-9-methyl-14-methylidene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate
PubChem CID: 102425914
Connections displayed (default: 10).
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| Topological Polar Surface Area | 52.6 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 664.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(1S,4S,9S,10R,13R)-5-(acetyloxymethyl)-9-methyl-14-methylidene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate |
| Prediction Hob | 1.0 |
| Xlogp | 5.4 |
| Molecular Formula | C24H36O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LJCYZJMRTBBISC-OOYIDZMOSA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | -5.33 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.969 |
| Compound Name | [(1S,4S,9S,10R,13R)-5-(acetyloxymethyl)-9-methyl-14-methylidene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 388.261 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 388.261 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 388.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.273897600000001 |
| Inchi | InChI=1S/C24H36O4/c1-16-12-23-11-8-21-22(4,20(23)7-6-19(16)13-23)9-5-10-24(21,14-27-17(2)25)15-28-18(3)26/h19-21H,1,5-15H2,2-4H3/t19-,20+,21+,22+,23-/m1/s1 |
| Smiles | CC(=O)OCC1(CCC[C@@]2([C@@H]1CC[C@]34[C@H]2CC[C@H](C3)C(=C)C4)C)COC(=O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gentianopsis Paludosa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Rosa Hybrid (Plant) Rel Props:Source_db:cmaup_ingredients