(4R,4aS,4bR,5R,7R,10aR)-1,1,4a,7-tetramethyl-7-[(2R)-oxiran-2-yl]-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-4,5-diol
PubChem CID: 162959469
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| Topological Polar Surface Area | 53.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 539.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (4R,4aS,4bR,5R,7R,10aR)-1,1,4a,7-tetramethyl-7-[(2R)-oxiran-2-yl]-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-4,5-diol |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C20H32O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PIJPBDSFAHXVGP-HXBCMNQYSA-N |
| Fcsp3 | 0.9 |
| Logs | -3.792 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.756 |
| Compound Name | (4R,4aS,4bR,5R,7R,10aR)-1,1,4a,7-tetramethyl-7-[(2R)-oxiran-2-yl]-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-4,5-diol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 320.235 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 320.235 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 320.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6761326000000003 |
| Inchi | InChI=1S/C20H32O3/c1-18(2)8-7-15(22)20(4)14(18)6-5-12-9-19(3,16-11-23-16)10-13(21)17(12)20/h9,13-17,21-22H,5-8,10-11H2,1-4H3/t13-,14-,15-,16+,17+,19+,20-/m1/s1 |
| Smiles | C[C@]1(C[C@H]([C@@H]2C(=C1)CC[C@H]3[C@@]2([C@@H](CCC3(C)C)O)C)O)[C@@H]4CO4 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dioscorea Alata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Symplocos Lancifolia (Plant) Rel Props:Source_db:cmaup_ingredients