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Casrn : 114883-30-6

MolName : (2R,4S,4aR,5S,6S)-4-[(2,2-Dimethylbutanoyl)oxy]-5-{2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl}-6-methyl-2,3,4,4a,5,6-hexahydronaphthalene-2-carboxylic acid

MolecularFormula : C25H36O7

Smiles : CCC(C)(C)C(O[C@@H](C1)[C@H]([C@@H](CC[C@H](C[C@H](C2)O)OC2=O)[C@@H](C)C=C2)C2=C[C@@H]1C(O)=O)=O

InChI : InChI=1S/C25H36O7/c1-5-25(3,4)24(30)32-20-11-16(23(28)29)10-15-7-6-14(2)19(22(15)20)9-8-18-12-17(26)13-21(27)31-18/h6-7,10,14,16-20,22,26H,5,8-9,11-13H2,1-4H3,(H,28,29)/t14-,16+,17-,18+,19-,20-,22-/m0/s1

InChIK : XKRMLBJLSDIWTC-OHVHAHAYSA-N

CanonicalSyTyLFy : 9ee690c78d58c6d

TotalMolweight : 448.554

Molweight : 448.554

MonoisotopicMass : 448.246105

CLogP : 3.1845

CLogS : -4.225

H Acceptors : 7

H Donors : 2

TotalSurfaceArea : 339.67

Relative PSA : 0.25118

PolarSurfaceArea : 110.13

Druglikeness : -0.37709

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.4375

Molecula Flexibility : 0.44226

Molecular Complexity : 0.898

Fragments : 1

Non HAtoms : 32

NonCHAtoms : 7

Electronegative Atoms : 7

StereoCenters : 7

Rotatable Bond : 8

Rings Closures : 3

Small Rings : 3

Sp3Atoms : 22

Symmetricatoms : 1

AcidicOxygens : 1

StereoCon : this enantiomer