(1R,3aR,4E,6S,9E,12S,12aS)-1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-2,3,6,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-12-ol
PubChem CID: 162896183
Connections displayed (default: 10).
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| Topological Polar Surface Area | 40.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 449.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,3aR,4E,6S,9E,12S,12aS)-1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-2,3,6,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-12-ol |
| Prediction Hob | 1.0 |
| Xlogp | 4.4 |
| Molecular Formula | C20H34O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OEJLZKSNBNTNEI-DAJYPMNESA-N |
| Fcsp3 | 0.8 |
| Logs | -4.255 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.326 |
| Compound Name | (1R,3aR,4E,6S,9E,12S,12aS)-1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-2,3,6,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-12-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 306.256 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 306.256 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 306.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.439938 |
| Inchi | InChI=1S/C20H34O2/c1-14-7-6-8-15(2)13-17(21)18-16(19(3,4)22)10-12-20(18,5)11-9-14/h8-9,11,14,16-18,21-22H,6-7,10,12-13H2,1-5H3/b11-9+,15-8+/t14-,16+,17-,18+,20-/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)O)O)\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 Erysimum Crepidifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Tetracentron Sinense (Plant) Rel Props:Source_db:cmaup_ingredients