(1R,4aS,7S,10aR)-7-ethenyl-1-(hydroxymethyl)-1,4a,7-trimethyl-2,3,4,5,6,8,10,10a-octahydrophenanthren-9-one
PubChem CID: 163019817
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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 | 546.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,4aS,7S,10aR)-7-ethenyl-1-(hydroxymethyl)-1,4a,7-trimethyl-2,3,4,5,6,8,10,10a-octahydrophenanthren-9-one |
| Prediction Hob | 0.0 |
| Xlogp | 4.2 |
| Molecular Formula | C20H30O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RHHDYRYEKCMQOM-LWYYNNOASA-N |
| Fcsp3 | 0.75 |
| Logs | -3.376 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.25 |
| Compound Name | (1R,4aS,7S,10aR)-7-ethenyl-1-(hydroxymethyl)-1,4a,7-trimethyl-2,3,4,5,6,8,10,10a-octahydrophenanthren-9-one |
| Prediction Hob Swissadme | 0.0 |
| 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 | 0.0 |
| Esol | -4.1977396 |
| Inchi | InChI=1S/C20H30O2/c1-5-18(2)10-7-15-14(12-18)16(22)11-17-19(3,13-21)8-6-9-20(15,17)4/h5,17,21H,1,6-13H2,2-4H3/t17-,18-,19-,20+/m0/s1 |
| Smiles | C[C@@]1(CCC2=C(C1)C(=O)C[C@@H]3[C@@]2(CCC[C@@]3(C)CO)C)C=C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Erucastrum Gallicum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Panax Stipuleanatus (Plant) Rel Props:Source_db:cmaup_ingredients