[(1R,3S,4R,7R,8R,11R,12R)-3-acetyloxy-8-hydroxy-4,8,12-trimethyl-15-methylidene-14-oxo-13,18-dioxatricyclo[10.3.2.14,7]octadecan-11-yl] acetate
PubChem CID: 163057115
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| Topological Polar Surface Area | 108.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 793.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1R,3S,4R,7R,8R,11R,12R)-3-acetyloxy-8-hydroxy-4,8,12-trimethyl-15-methylidene-14-oxo-13,18-dioxatricyclo[10.3.2.14,7]octadecan-11-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C24H36O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XEMHTBDOSSDMLI-JJLGVLHRSA-N |
| Fcsp3 | 0.7916666666666666 |
| Logs | -4.075 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.338 |
| Compound Name | [(1R,3S,4R,7R,8R,11R,12R)-3-acetyloxy-8-hydroxy-4,8,12-trimethyl-15-methylidene-14-oxo-13,18-dioxatricyclo[10.3.2.14,7]octadecan-11-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 452.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 452.241 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 452.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.950472800000002 |
| Inchi | InChI=1S/C24H36O8/c1-14-17-7-11-23(5,32-21(14)27)19(29-15(2)25)8-10-22(4,28)18-9-12-24(6,31-18)20(13-17)30-16(3)26/h17-20,28H,1,7-13H2,2-6H3/t17-,18-,19-,20+,22-,23-,24-/m1/s1 |
| Smiles | CC(=O)O[C@@H]1CC[C@@]([C@H]2CC[C@@](O2)([C@H](C[C@H]3CC[C@]1(OC(=O)C3=C)C)OC(=O)C)C)(C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Brucea Javanica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Erythrina Americana (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Podocarpus Nubigenus (Plant) Rel Props:Source_db:cmaup_ingredients