(1R,4aR,4bS,8aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,8a,10a-octahydrophenanthrene-1-carbaldehyde
PubChem CID: 163013691
Connections displayed (default: 10).
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| Topological Polar Surface Area | 17.1 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 486.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,4aR,4bS,8aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,8a,10a-octahydrophenanthrene-1-carbaldehyde |
| Prediction Hob | 0.0 |
| Xlogp | 5.0 |
| Molecular Formula | C20H30O |
| Prediction Swissadme | 0.0 |
| Inchi Key | CQHXWPMUHGVWES-VYJAJWGXSA-N |
| Fcsp3 | 0.75 |
| Logs | -5.575 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.59 |
| Compound Name | (1R,4aR,4bS,8aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,8a,10a-octahydrophenanthrene-1-carbaldehyde |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 286.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 286.23 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 286.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.6277458 |
| Inchi | InChI=1S/C20H30O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h7,9,12-14,16-18H,5-6,8,10-11H2,1-4H3/t16-,17-,18-,19-,20+/m0/s1 |
| Smiles | CC(C)C1=C[C@@H]2C=C[C@H]3[C@](CCC[C@@]3([C@H]2CC1)C)(C)C=O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Klotzchiana (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ligularia Stenocephala (Plant) Rel Props:Source_db:cmaup_ingredients