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Casrn : 145899-87-2

MolName : Dipotassium bryonolyl succinate

MolecularFormula : K.K.C34H50O6

Smiles : CC(C)([C@H](CC1)[C@](C)(CC2)C(CC3)=C1[C@]1(C)[C@]3(C)[C@H](C[C@](C)(CC3)C([O-])=O)[C@@]3(C)CC1)[C@H]2OC(CCC([O-])=O)=O.[K+].[K+]

InChI : InChI=1S/C34H52O6.2K/c1-29(2)23-9-8-22-21(32(23,5)14-13-25(29)40-27(37)11-10-26(35)36)12-15-34(7)24-20-31(4,28(38)39)17-16-30(24,3)18-19-33(22,34)6;;/h23-25H,8-20H2,1-7H3,(H,35,36)(H,38,39);;/q;2*+1/p-2/t23-,24-,25-,30-,31+,32-,33-,34+;;/m1../s1

InChIK : IAFGUPSRSBVLMV-BXTPCCANSA-L

CanonicalSyTyLFy : 718e76f4d18e656e

TotalMolweight : 632.961

Molweight : 554.765

MonoisotopicMass : 554.36074

CLogP : 2.2003

CLogS : -6.517

H Acceptors : 6

TotalSurfaceArea : 411.89

Relative PSA : 0.18859

PolarSurfaceArea : 106.56

Druglikeness : -4.5924

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.475

Molecula Flexibility : 0.29643

Molecular Complexity : 1.034

Fragments : 3

Non HAtoms : 40

NonCHAtoms : 6

Electronegative Atoms : 6

StereoCenters : 8

Rotatable Bond : 6

Rings Closures : 5

Small Rings : 5

Sp3Atoms : 32

Symmetricatoms : 1

AcidicOxygens : 2

StereoCon : this enantiomer