(1R,2R,4aS,4bR,6S,7S,10aS)-7-ethenyl-2,6-dihydroxy-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carbaldehyde
PubChem CID: 11001669
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| Compound Synonyms | CHEMBL4449303 |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 553.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1R,2R,4aS,4bR,6S,7S,10aS)-7-ethenyl-2,6-dihydroxy-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carbaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C20H30O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FLRZSIWHIJTYQM-JUSAMEGKSA-N |
| Fcsp3 | 0.75 |
| Logs | -5.611 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.729 |
| Compound Name | (1R,2R,4aS,4bR,6S,7S,10aS)-7-ethenyl-2,6-dihydroxy-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carbaldehyde |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 318.219 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 318.219 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 318.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7866334 |
| Inchi | InChI=1S/C20H30O3/c1-5-18(2)11-13-6-7-15-19(3,14(13)10-17(18)23)9-8-16(22)20(15,4)12-21/h5,11-12,14-17,22-23H,1,6-10H2,2-4H3/t14-,15+,16-,17+,18+,19+,20-/m1/s1 |
| Smiles | C[C@@]12CC[C@H]([C@]([C@H]1CCC3=C[C@]([C@H](C[C@@H]23)O)(C)C=C)(C)C=O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Royleana (Plant) Rel Props:Source_db:cmaup_ingredients