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Casrn : 1159613-27-0

MolName : (2R,3S)-1-[(4-Aminobenzene-1-sulfonyl)(2-methylpropyl)amino]-3-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-4-phenylbutan-2-yl beta-D-glucopyranosiduronic acid

MolecularFormula : C33H45N3O13S

Smiles : CC(C)CN(C[C@H]([C@H](Cc1ccccc1)NC(O[C@@H]1[C@H](CCO2)[C@H]2OC1)=O)O[C@@H]([C@@H]([C@H]([C@@H]1O)O)O)O[C@@H]1C(O)=O)S(c(cc1)ccc1N)(=O)=O

InChI : InChI=1S/C33H45N3O13S/c1-18(2)15-36(50(43,44)21-10-8-20(34)9-11-21)16-24(47-32-28(39)26(37)27(38)29(49-32)30(40)41)23(14-19-6-4-3-5-7-19)35-33(42)48-25-17-46-31-22(25)12-13-45-31/h3-11,18,22-29,31-32,37-39H,12-17,34H2,1-2H3,(H,35,42)(H,40,41)/t22-,23-,24+

InChIK : QZOVHLAWBUMQFG-XFZMMMAWSA-N

CanonicalSyTyLFy : 914cd484311ed0f6

TotalMolweight : 723.794

Molweight : 723.794

MonoisotopicMass : 723.267312

CLogP : 0.0503

CLogS : -3.642

H Acceptors : 16

H Donors : 6

TotalSurfaceArea : 506.86

Relative PSA : 0.36961

PolarSurfaceArea : 245.02

Druglikeness : -12.996

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.34

Molecula Flexibility : 0.45021

Molecular Complexity : 0.94009

Fragments : 1

Non HAtoms : 50

NonCHAtoms : 17

Electronegative Atoms : 17

StereoCenters : 10

Rotatable Bond : 14

Rings Closures : 5

Small Rings : 5

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 29

Symmetricatoms : 6

Amides : 2

Amines : 1

Aromatic Amines : 1

AcidicOxygens : 1

StereoCon : this enantiomer