[(1S,3aR,5E,10Z,12aS)-3a,6-dimethyl-1-prop-1-en-2-yl-2,3,4,7,8,9,12,12a-octahydro-1H-cyclopenta[11]annulen-10-yl]methyl acetate
PubChem CID: 162914088
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| Topological Polar Surface Area | 26.3 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 540.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(1S,3aR,5E,10Z,12aS)-3a,6-dimethyl-1-prop-1-en-2-yl-2,3,4,7,8,9,12,12a-octahydro-1H-cyclopenta[11]annulen-10-yl]methyl acetate |
| Prediction Hob | 0.0 |
| Xlogp | 5.7 |
| Molecular Formula | C22H34O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WCRXTIYHLOGTQF-BEUKDUIVSA-N |
| Fcsp3 | 0.6818181818181818 |
| Logs | -5.144 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.643 |
| Compound Name | [(1S,3aR,5E,10Z,12aS)-3a,6-dimethyl-1-prop-1-en-2-yl-2,3,4,7,8,9,12,12a-octahydro-1H-cyclopenta[11]annulen-10-yl]methyl acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 330.256 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 330.256 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 330.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -5.2413744 |
| Inchi | InChI=1S/C22H34O2/c1-16(2)20-12-14-22(5)13-11-17(3)7-6-8-19(9-10-21(20)22)15-24-18(4)23/h9,11,20-21H,1,6-8,10,12-15H2,2-5H3/b17-11+,19-9-/t20-,21+,22+/m1/s1 |
| Smiles | C/C/1=C\C[C@]2(CC[C@@H]([C@@H]2C/C=C(/CCC1)\COC(=O)C)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