(2S,4aS,4bS,5R,7R,10aS)-7-ethenyl-2,5-dihydroxy-1,1,4a,7-tetramethyl-3,4b,5,6,10,10a-hexahydro-2H-phenanthrene-4,9-dione
PubChem CID: 155534578
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL4470541 |
|---|---|
| Prediction Swissadme | 1.0 |
| Topological Polar Surface Area | 74.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Inchi Key | SFTRIKRIJQCBGG-SJKBCMPFSA-N |
| Fcsp3 | 0.7 |
| Rotatable Bond Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Compound Name | (2S,4aS,4bS,5R,7R,10aS)-7-ethenyl-2,5-dihydroxy-1,1,4a,7-tetramethyl-3,4b,5,6,10,10a-hexahydro-2H-phenanthrene-4,9-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 332.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 332.199 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 646.0 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 332.4 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (2S,4aS,4bS,5R,7R,10aS)-7-ethenyl-2,5-dihydroxy-1,1,4a,7-tetramethyl-3,4b,5,6,10,10a-hexahydro-2H-phenanthrene-4,9-dione |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -3.057328 |
| Inchi | InChI=1S/C20H28O4/c1-6-19(4)9-11-12(21)7-14-18(2,3)15(23)8-16(24)20(14,5)17(11)13(22)10-19/h6,9,13-15,17,22-23H,1,7-8,10H2,2-5H3/t13-,14+,15+,17-,19-,20-/m1/s1 |
| Smiles | C[C@@]1(C[C@H]([C@H]2C(=C1)C(=O)C[C@@H]3[C@@]2(C(=O)C[C@@H](C3(C)C)O)C)O)C=C |
| Xlogp | 1.9 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C20H28O4 |
- 1. Outgoing r'ship
FOUND_INto/from Kaempferia Marginata (Plant) Rel Props:Source_db:cmaup_ingredients