[(1S,3aR,5E,10Z,12aS)-3a,6-dimethyl-3-oxo-1-prop-1-en-2-yl-1,2,4,7,8,9,12,12a-octahydrocyclopenta[11]annulen-10-yl]methyl acetate
PubChem CID: 162975795
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| Topological Polar Surface Area | 43.4 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 611.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(1S,3aR,5E,10Z,12aS)-3a,6-dimethyl-3-oxo-1-prop-1-en-2-yl-1,2,4,7,8,9,12,12a-octahydrocyclopenta[11]annulen-10-yl]methyl acetate |
| Prediction Hob | 0.0 |
| Xlogp | 4.1 |
| Molecular Formula | C22H32O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RCULWIZJLHJEOJ-RWMGPKRWSA-N |
| Fcsp3 | 0.6363636363636364 |
| Logs | -4.628 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.797 |
| Compound Name | [(1S,3aR,5E,10Z,12aS)-3a,6-dimethyl-3-oxo-1-prop-1-en-2-yl-1,2,4,7,8,9,12,12a-octahydrocyclopenta[11]annulen-10-yl]methyl acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 344.235 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 344.235 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 344.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.282269 |
| Inchi | InChI=1S/C22H32O3/c1-15(2)19-13-21(24)22(5)12-11-16(3)7-6-8-18(9-10-20(19)22)14-25-17(4)23/h9,11,19-20H,1,6-8,10,12-14H2,2-5H3/b16-11+,18-9-/t19-,20+,22-/m1/s1 |
| Smiles | C/C/1=C\C[C@@]2([C@@H](C/C=C(/CCC1)\COC(=O)C)[C@H](CC2=O)C(=C)C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dendrobium Densiflorum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Polygonatum Kingianum (Plant) Rel Props:Source_db:cmaup_ingredients