{"PropertyTable":{"Properties":[{"CID":122724,"MolecularFormula":"C29H38O4","MolecularWeight":"450.6","SMILES":"CC1=C(C(=O)C=C2C1=CC=C3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4C[C@](CC5)(C)C(=O)O)C)C)C)C)O","ConnectivitySMILES":"CC1=C(C(=O)C=C2C1=CC=C3C2(CCC4(C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C)O","InChI":"InChI=1S/C29H38O4/c1-17-18-7-8-21-27(4,19(18)15-20(30)23(17)31)12-14-29(6)22-16-26(3,24(32)33)10-9-25(22,2)11-13-28(21,29)5/h7-8,15,22,31H,9-14,16H2,1-6H3,(H,32,33)/t22-,25-,26-,27+,28-,29+/m1/s1","InChIKey":"KQJSQWZMSAGSHN-JJWQIEBTSA-N","ExactMass":"450.27700969","MonoisotopicMass":"450.27700969","TPSA":74.6,"Charge":0,"HBondDonorCount":2,"HBondAcceptorCount":4,"RotatableBondCount":1,"HeavyAtomCount":33,"Title":"Celastrol"}]}}