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Bruceajavanone A 7-Acetate

PubChem CID: 44582339

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Compound Synonyms Bruceajavanone A 7-acetate, ((5R,7R,8R,9R,10S,11R,13S,17S)-7-acetyloxy-17-((2R,3S,5S)-2-acetyloxy-5-((2S)-3,3-dimethyloxiran-2-yl)oxolan-3-yl)-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta(a)phenanthren-11-yl) hexanoate, [(5R,7R,8R,9R,10S,11R,13S,17S)-7-acetyloxy-17-[(2R,3S,5S)-2-acetyloxy-5-[(2S)-3,3-dimethyloxiran-2-yl]oxolan-3-yl]-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-11-yl] hexanoate, CHEMBL504211
Topological Polar Surface Area 118.0
Hydrogen Bond Donor Count 0.0
Heavy Atom Count 49.0
Isotope Atom Count 0.0
Molecular Complexity 1440.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 12.0
Iupac Name [(5R,7R,8R,9R,10S,11R,13S,17S)-7-acetyloxy-17-[(2R,3S,5S)-2-acetyloxy-5-[(2S)-3,3-dimethyloxiran-2-yl]oxolan-3-yl]-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-11-yl] hexanoate
Prediction Hob 0.0
Xlogp 7.0
Molecular Formula C40H58O9
Prediction Swissadme 0.0
Inchi Key GTRFQPHJLLOEKM-XRSRLCKASA-N
Fcsp3 0.8
Logs -5.668
Rotatable Bond Count 12.0
Logd 4.317
Compound Name Bruceajavanone A 7-Acetate
Prediction Hob Swissadme 0.0
Exact Mass 682.408
Formal Charge 0.0
Monoisotopic Mass 682.408
Hydrogen Bond Acceptor Count 9.0
Molecular Weight 682.9
Covalent Unit Count 1.0
Total Atom Stereocenter Count 12.0
Total Bond Stereocenter Count 0.0
Esol -7.673049000000001
Inchi InChI=1S/C40H58O9/c1-11-12-13-14-32(44)47-27-21-39(9)25(24-19-26(34-37(6,7)49-34)48-35(24)46-23(3)42)15-16-28(39)40(10)31(45-22(2)41)20-29-36(4,5)30(43)17-18-38(29,8)33(27)40/h16-18,24-27,29,31,33-35H,11-15,19-21H2,1-10H3/t24-,25-,26-,27+,29-,31+,33+,34-,35-,38-,39-,40+/m0/s1
Smiles CCCCCC(=O)O[C@@H]1C[C@]2([C@@H](CC=C2[C@]3([C@H]1[C@]4(C=CC(=O)C([C@@H]4C[C@H]3OC(=O)C)(C)C)C)C)[C@@H]5C[C@H](O[C@@H]5OC(=O)C)[C@H]6C(O6)(C)C)C
Nring 6.0
Defined Bond Stereocenter Count 0.0