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Casrn : 84799-02-0

MolName : Potassium 4-[9-hydroxy-2-(5'-{6-hydroxy-3,5-dimethyl-6-[(propanoyloxy)methyl]oxan-2-yl}-2,3'-dimethyl[2,2'-bioxolan]-5-yl)-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-2-methyl-3-(propanoyloxy)pentanoate

MolecularFormula : K.C40H65O13

Smiles : CCC(OC[C@]1(O)O[C@H]([C@@H](C[C@@H]2C)O[C@H]2[C@](C)(CC2)O[C@H]2[C@](C)(CC2)O[C@]2(C2)O[C@H]([C@@H](C)[C@H]([C@H](C)C([O-])=O)OC(CC)=O)[C@H](C)[C@H]2O)[C@@H](C)C[C@H]1C)=O.[K+]

InChI : InChI=1S/C40H66O13.K/c1-11-30(42)47-20-40(46)23(5)17-21(3)32(52-40)28-18-22(4)35(48-28)38(10)14-13-29(50-38)37(9)15-16-39(53-37)19-27(41)24(6)34(51-39)25(7)33(26(8)36(44)45)49-31(43)12-2;/h21-29,32-35,41,46H,11-20H2,1-10H3,(H,44,45);/q;+1/p-1/t21-,22-,23-

InChIK : OXNOQXLCECXEBU-HLKWZKCUSA-M

CanonicalSyTyLFy : 3dde84f6a87c0198

TotalMolweight : 793.041

Molweight : 753.943

MonoisotopicMass : 753.44252

CLogP : 1.6386

CLogS : -6.352

H Acceptors : 13

H Donors : 2

TotalSurfaceArea : 553.82

Relative PSA : 0.27012

PolarSurfaceArea : 179.34

Druglikeness : 3.1913

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : high

Nasty Functions :

Shape Index : 0.4717

Molecula Flexibility : 0.44505

Molecular Complexity : 1.0251

Fragments : 2

Non HAtoms : 53

NonCHAtoms : 13

Electronegative Atoms : 13

StereoCenters : 17

Rotatable Bond : 14

Rings Closures : 5

Small Rings : 5

Sp3Atoms : 47

AcidicOxygens : 1

StereoCon : this enantiomer