Chemryt - We contribute to the Chemicals, Pharmaceutical & Biotech industry using information technology

Casrn : 100007-55-4

MolName : 4-{9-[(4,6-O-Ethylidenehexopyranosyl)oxy]-6-oxo-5,5a,6,8,8a,9-hexahydro-2H-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-yl}-2,6-dimethoxyphenyl hexopyranosiduronate

MolecularFormula : C35H39O19

Smiles : C[C@H](OC[C@H]1O[C@H]([C@@H]2O)O[C@@H]([C@@H](CO3)[C@@H]([C@@H]4c(cc5OC)cc(OC)c5O[C@@H]([C@@H]([C@H]([C@@H]5O)O)O)O[C@@H]5C([O-])=O)C3=O)c3c4cc4OCOc4c3)O[C@H]1[C@@H]2O

InChI : InChI=1S/C35H40O19/c1-11-46-9-20-30(50-11)25(38)27(40)34(51-20)52-28-14-7-17-16(48-10-49-17)6-13(14)21(22-15(28)8-47-33(22)43)12-4-18(44-2)29(19(5-12)45-3)53-35-26(39)23(36)24(37)31(54-35)32(41)42/h4-7,11,15,20-28,30-31,34-40H,8-10H2,1-3H3,(H,41,42)/p-1/t

InChIK : URCVASXWNJQAEH-CEQMZFPNSA-M

CanonicalSyTyLFy : 1b3b17dfd43a3db0

TotalMolweight : 763.676

Molweight : 763.676

MonoisotopicMass : 763.20856

CLogP : -3.7423

CLogS : -3.82

H Acceptors : 19

H Donors : 5

TotalSurfaceArea : 502.36

Relative PSA : 0.42969

PolarSurfaceArea : 259.88

Druglikeness : -1.2907

Mutagenic : none

Tumorigenic : none

Reproductive Effective : high

Irritant : none

Nasty Functions :

Shape Index : 0.40741

Molecula Flexibility : 0.29034

Molecular Complexity : 1.0567

Fragments : 1

Non HAtoms : 54

NonCHAtoms : 19

Electronegative Atoms : 19

StereoCenters : 15

Rotatable Bond : 8

Rings Closures : 8

Small Rings : 8

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 38

Symmetricatoms : 4

AcidicOxygens : 1

StereoCon : this enantiomer