[(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]methanol
PubChem CID: 162862806
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| Topological Polar Surface Area | 20.2 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 443.0 |
| 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]methanol |
| Prediction Hob | 1.0 |
| Xlogp | 5.2 |
| Molecular Formula | C20H32O |
| Prediction Swissadme | 0.0 |
| Inchi Key | GUBJHRKIQYMLSM-UYYDSBOISA-N |
| Fcsp3 | 0.7 |
| Logs | -4.65 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.396 |
| 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]methanol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 288.245 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 288.245 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 288.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.753645 |
| Inchi | InChI=1S/C20H32O/c1-15(2)18-11-13-20(4)12-10-16(3)6-5-7-17(14-21)8-9-19(18)20/h8,10,18-19,21H,1,5-7,9,11-14H2,2-4H3/b16-10+,17-8-/t18-,19+,20+/m1/s1 |
| Smiles | C/C/1=C\C[C@]2(CC[C@@H]([C@@H]2C/C=C(/CCC1)\CO)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