[(1R,3aR,4E,6S,9E,12S,12aS)-1-(2-acetyloxypropan-2-yl)-3a,6,10-trimethyl-2,3,6,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-12-yl] acetate
PubChem CID: 162942125
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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 | 645.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(1R,3aR,4E,6S,9E,12S,12aS)-1-(2-acetyloxypropan-2-yl)-3a,6,10-trimethyl-2,3,6,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-12-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 5.5 |
| Molecular Formula | C24H38O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IJWGBJZULXHSFI-VUPNTYCLSA-N |
| Fcsp3 | 0.75 |
| Logs | -4.201 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.38 |
| Compound Name | [(1R,3aR,4E,6S,9E,12S,12aS)-1-(2-acetyloxypropan-2-yl)-3a,6,10-trimethyl-2,3,6,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-12-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 390.277 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 390.277 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 390.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -5.415396800000002 |
| Inchi | InChI=1S/C24H38O4/c1-16-9-8-10-17(2)15-21(27-18(3)25)22-20(23(5,6)28-19(4)26)12-14-24(22,7)13-11-16/h10-11,13,16,20-22H,8-9,12,14-15H2,1-7H3/b13-11+,17-10+/t16-,20+,21-,22+,24-/m0/s1 |
| Smiles | C[C@H]\1CC/C=C(/C[C@@H]([C@H]2[C@@H](CC[C@@]2(/C=C1)C)C(C)(C)OC(=O)C)OC(=O)C)\C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alpinia Pinnanensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Tetracentron Sinense (Plant) Rel Props:Source_db:cmaup_ingredients