(1S,3aR,5E,9R,10E,12aS)-9-hydroxy-3a,6,10-trimethyl-1-prop-1-en-2-yl-1,2,4,7,8,9,12,12a-octahydrocyclopenta[11]annulen-3-one
PubChem CID: 162943579
Connections displayed (default: 10).
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| Topological Polar Surface Area | 37.3 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 526.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,3aR,5E,9R,10E,12aS)-9-hydroxy-3a,6,10-trimethyl-1-prop-1-en-2-yl-1,2,4,7,8,9,12,12a-octahydrocyclopenta[11]annulen-3-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C20H30O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CRLWWIJCRZSNJO-YEOODCCFSA-N |
| Fcsp3 | 0.65 |
| Logs | -4.762 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.573 |
| Compound Name | (1S,3aR,5E,9R,10E,12aS)-9-hydroxy-3a,6,10-trimethyl-1-prop-1-en-2-yl-1,2,4,7,8,9,12,12a-octahydrocyclopenta[11]annulen-3-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 302.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 302.225 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 302.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.8290395999999998 |
| Inchi | InChI=1S/C20H30O2/c1-13(2)16-12-19(22)20(5)11-10-14(3)6-9-18(21)15(4)7-8-17(16)20/h7,10,16-18,21H,1,6,8-9,11-12H2,2-5H3/b14-10+,15-7+/t16-,17+,18-,20-/m1/s1 |
| Smiles | C/C/1=C\C[C@@]2([C@@H](C/C=C(/[C@@H](CC1)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