[(1S,2S,4aR,4bR,8aR,10aR)-4'-acetyloxy-2,4b,7',8,8,10a-hexamethyl-7-oxospiro[3,4,4a,5,6,8a,9,10-octahydro-2H-phenanthrene-1,2'-3H-1-benzofuran]-5'-yl] acetate
PubChem CID: 163076419
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 78.9 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 973.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1S,2S,4aR,4bR,8aR,10aR)-4'-acetyloxy-2,4b,7',8,8,10a-hexamethyl-7-oxospiro[3,4,4a,5,6,8a,9,10-octahydro-2H-phenanthrene-1,2'-3H-1-benzofuran]-5'-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 6.4 |
| Molecular Formula | C31H42O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ORDLKHPYSBKJCH-NXKDKKSYSA-N |
| Fcsp3 | 0.7096774193548387 |
| Logs | -4.831 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.965 |
| Compound Name | [(1S,2S,4aR,4bR,8aR,10aR)-4'-acetyloxy-2,4b,7',8,8,10a-hexamethyl-7-oxospiro[3,4,4a,5,6,8a,9,10-octahydro-2H-phenanthrene-1,2'-3H-1-benzofuran]-5'-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 510.298 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 510.298 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 510.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.881560200000002 |
| Inchi | InChI=1S/C31H42O6/c1-17-15-22(35-19(3)32)27(36-20(4)33)21-16-31(37-26(17)21)18(2)9-10-24-29(7)13-12-25(34)28(5,6)23(29)11-14-30(24,31)8/h15,18,23-24H,9-14,16H2,1-8H3/t18-,23-,24+,29-,30+,31-/m0/s1 |
| Smiles | C[C@H]1CC[C@@H]2[C@]3(CCC(=O)C([C@@H]3CC[C@]2([C@]14CC5=C(O4)C(=CC(=C5OC(=O)C)OC(=O)C)C)C)(C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gentiana Turkestanorum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Polygala Sibirica (Plant) Rel Props:Source_db:cmaup_ingredients