Palustradienal
PubChem CID: 14241163
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| Compound Synonyms | palustradienal, CHEBI:81595, DTXSID501109208, 13508-03-7, C18220, Q27155483, (1R,4aS,10aR)-1,2,3,4,4a,5,6,9,10,10a-Decahydro-1,4a-dimethyl-7-(1-methylethyl)-1-phenanthrenecarboxaldehyde, (1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrophenanthrene-1-carbaldehyde |
|---|---|
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 510.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrophenanthrene-1-carbaldehyde |
| Prediction Hob | 0.0 |
| Xlogp | 4.4 |
| Molecular Formula | C20H30O |
| Prediction Swissadme | 0.0 |
| Inchi Key | MDWQSNIQXHNTCK-SLFFLAALSA-N |
| Fcsp3 | 0.75 |
| Logs | -5.002 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.81 |
| Compound Name | Palustradienal |
| 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 | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.2686458 |
| 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/h12-14,18H,5-11H2,1-4H3/t18-,19-,20+/m0/s1 |
| Smiles | CC(C)C1=CC2=C(CC1)[C@]3(CCC[C@@]([C@@H]3CC2)(C)C=O)C |
| 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