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Casrn : 102130-43-8

MolName : Dipotassium 7-hydroxy-11b-methyl-2-{[2-O-(3-methylbutanoyl)-3-O-sulfo-4-O-sulfonatohexopyranosyl]oxy}-8-methylidenetetradecahydro-6a,9-methanocyclohepta[a]naphthalene-4-carboxylate

MolecularFormula : K.K.C30H44O16S2

Smiles : CC(C)CC(OC(C1OS(O)(=O)=O)C(O[C@H](C[C@H]([C@H]2CC3)C([O-])=O)C[C@@]2(C)[C@H](CCC(C2)C4=C)[C@@]23[C@H]4O)OC(CO)C1OS([O-])(=O)=O)=O.[K+].[K+]

InChI : InChI=1S/C30H46O16S2.2K/c1-14(2)9-22(32)44-25-24(46-48(39,40)41)23(45-47(36,37)38)20(13-31)43-28(25)42-17-10-18(27(34)35)19-7-8-30-11-16(15(3)26(30)33)5-6-21(30)29(19,4)12-17;;/h14,16-21,23-26,28,31,33H,3,5-13H2,1-2,4H3,(H,34,35)(H,36,37,38)(H,39,40,41);;

InChIK : IUCNQFHEWLYECJ-WXDSPNPVSA-L

CanonicalSyTyLFy : e75f224e59997582

TotalMolweight : 802.991

Molweight : 724.795

MonoisotopicMass : 724.20708

CLogP : -4.6968

CLogS : -2.06

H Acceptors : 16

H Donors : 3

TotalSurfaceArea : 476.96

Relative PSA : 0.42163

PolarSurfaceArea : 272.14

Druglikeness : -6.7421

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : high

Nasty Functions : alkyl sulfonate/sulfate type

Shape Index : 0.33333

Molecula Flexibility : 0.41384

Molecular Complexity : 1.0294

Fragments : 3

Non HAtoms : 48

NonCHAtoms : 18

Electronegative Atoms : 18

StereoCenters : 13

Rotatable Bond : 12

Rings Closures : 5

Small Rings : 6

Sp3Atoms : 38

Symmetricatoms : 3

AcidicOxygens : 3

StereoCon : unknown chirality