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Esulatin J

PubChem CID: 56679763

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Compound Synonyms Esulatin J, ((1S,2S,3aR,5R,6E,11R,13R,13aR)-3a,13-diacetyloxy-2,5,8,8-tetramethyl-12-methylidene-11-(2-methylpropoxy)-4,9-dioxo-1,2,3,5,10,11,13,13a-octahydrocyclopenta(12)annulen-1-yl) acetate, [(1S,2S,3aR,5R,6E,11R,13R,13aR)-3a,13-diacetyloxy-2,5,8,8-tetramethyl-12-methylidene-11-(2-methylpropoxy)-4,9-dioxo-1,2,3,5,10,11,13,13a-octahydrocyclopenta[12]annulen-1-yl] acetate, CHEMBL1812476
Topological Polar Surface Area 122.0
Hydrogen Bond Donor Count 0.0
Heavy Atom Count 39.0
Isotope Atom Count 0.0
Molecular Complexity 1020.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 7.0
Uniprot Id P08183
Iupac Name [(1S,2S,3aR,5R,6E,11R,13R,13aR)-3a,13-diacetyloxy-2,5,8,8-tetramethyl-12-methylidene-11-(2-methylpropoxy)-4,9-dioxo-1,2,3,5,10,11,13,13a-octahydrocyclopenta[12]annulen-1-yl] acetate
Prediction Hob 0.0
Xlogp 3.8
Molecular Formula C30H44O9
Prediction Swissadme 0.0
Inchi Key GXMQJFPBJMHIEW-BQFROKFRSA-N
Fcsp3 0.7
Logs -4.057
Rotatable Bond Count 9.0
Logd 2.758
Compound Name Esulatin J
Prediction Hob Swissadme 0.0
Exact Mass 548.299
Formal Charge 0.0
Monoisotopic Mass 548.299
Hydrogen Bond Acceptor Count 9.0
Molecular Weight 548.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 7.0
Total Bond Stereocenter Count 1.0
Esol -5.0669726000000015
Inchi InChI=1S/C30H44O9/c1-16(2)15-36-23-13-24(34)29(9,10)12-11-17(3)28(35)30(39-22(8)33)14-18(4)26(37-20(6)31)25(30)27(19(23)5)38-21(7)32/h11-12,16-18,23,25-27H,5,13-15H2,1-4,6-10H3/b12-11+/t17-,18+,23-,25-,26+,27+,30-/m1/s1
Smiles C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)C)[C@H](C(=C)[C@@H](CC(=O)C(/C=C/[C@H](C2=O)C)(C)C)OCC(C)C)OC(=O)C)OC(=O)C
Nring 2.0
Defined Bond Stereocenter Count 1.0