[(2R)-2-[(4bS,8aS,10R)-3-acetyloxy-10-hydroxy-4b,8,8-trimethyl-1,4-dioxo-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]propyl] acetate
PubChem CID: 162999298
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 107.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 907.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(2R)-2-[(4bS,8aS,10R)-3-acetyloxy-10-hydroxy-4b,8,8-trimethyl-1,4-dioxo-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]propyl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 3.2 |
| Molecular Formula | C24H32O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BLNMCUVQEWIYBJ-MUNUTPGCSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -4.162 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.567 |
| Compound Name | [(2R)-2-[(4bS,8aS,10R)-3-acetyloxy-10-hydroxy-4b,8,8-trimethyl-1,4-dioxo-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]propyl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 432.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 432.215 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 432.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.154180600000002 |
| Inchi | InChI=1S/C24H32O7/c1-12(11-30-13(2)25)17-20(28)18-15(27)10-16-23(4,5)8-7-9-24(16,6)19(18)21(29)22(17)31-14(3)26/h12,15-16,27H,7-11H2,1-6H3/t12-,15+,16-,24-/m0/s1 |
| Smiles | C[C@@H](COC(=O)C)C1=C(C(=O)C2=C(C1=O)[C@@H](C[C@@H]3[C@@]2(CCCC3(C)C)C)O)OC(=O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Clausena Vestita (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Fraxinus Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Isodon Lophanthoides (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Sauromatum Giganteum (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Stylophorum Diphyllum (Plant) Rel Props:Source_db:cmaup_ingredients