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Bruceajavanone A

PubChem CID: 44582338

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Compound Synonyms Bruceajavanone A, ((5R,7R,8R,9R,10S,11R,13S,17S)-17-((2R,3S,5S)-2-acetyloxy-5-((2S)-3,3-dimethyloxiran-2-yl)oxolan-3-yl)-7-hydroxy-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)-17-[(2R,3S,5S)-2-acetyloxy-5-[(2S)-3,3-dimethyloxiran-2-yl]oxolan-3-yl]-7-hydroxy-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-11-yl] hexanoate, CHEMBL502076
Topological Polar Surface Area 112.0
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 46.0
Isotope Atom Count 0.0
Molecular Complexity 1330.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 12.0
Iupac Name [(5R,7R,8R,9R,10S,11R,13S,17S)-17-[(2R,3S,5S)-2-acetyloxy-5-[(2S)-3,3-dimethyloxiran-2-yl]oxolan-3-yl]-7-hydroxy-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 6.4
Molecular Formula C38H56O8
Prediction Swissadme 0.0
Inchi Key ADVVFLFTCIFYMN-AZTKUONXSA-N
Fcsp3 0.8157894736842105
Logs -5.351
Rotatable Bond Count 10.0
Logd 4.248
Compound Name Bruceajavanone A
Prediction Hob Swissadme 0.0
Exact Mass 640.398
Formal Charge 0.0
Monoisotopic Mass 640.398
Hydrogen Bond Acceptor Count 8.0
Molecular Weight 640.8
Covalent Unit Count 1.0
Total Atom Stereocenter Count 12.0
Total Bond Stereocenter Count 0.0
Esol -7.185319600000001
Inchi InChI=1S/C38H56O8/c1-10-11-12-13-30(42)44-25-20-37(8)23(22-18-24(32-35(5,6)46-32)45-33(22)43-21(2)39)14-15-26(37)38(9)29(41)19-27-34(3,4)28(40)16-17-36(27,7)31(25)38/h15-17,22-25,27,29,31-33,41H,10-14,18-20H2,1-9H3/t22-,23-,24-,25+,27-,29+,31+,32-,33-,36-,37-,38+/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]3O)(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