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100007 55 4 | Cheminformatics

Chemical : 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

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

CAS Number Mutagenic Tumorigenic Irritant Molecule Formula Mol Weight Druglikeness
100-68-5nonenonenoneC7H8S124.207-1.735
100-63-0highhighnoneC6H8N2108.144-4.3224
1000018-24-5nonenonenoneC12H18N4O3266.3-0.33651
1000339-31-0nonenonehighC12H16NCl209.7190.65299
1000166-63-1nonehighnoneC20H23N8O2Br487.361-0.90793
1000-70-0nonelowhighC7H18N2Si2186.406-43.673
10001-51-1nonenonenoneC9H18N2O170.2555.9677
100004-92-0nonenonenoneC16H11NO2249.268-1.5746
10003-67-5nonenonenoneC33H62O6554.849-22.973
1000018-52-9nonenonenoneC11H12N2O2S2268.361.3179
100008-89-7nonenonenoneC11H10N4O3246.225-1.8465
100-71-0nonenonenoneC7H9N107.155-2.2725
1000068-42-7nonenonenoneC10H11NO3BrFS324.169-2.2263
1000-46-0nonenonenoneC7H18Ge174.83-4.6976
100-05-0nonenonenoneCl.C6H4N3O2150.117-9.1371
1000-40-4highnonelowC10H24S2Sn327.143-7.0269
1000339-55-8nonenonenoneC9H7O2F3204.147-12.197
1000018-48-3nonenonenoneC12H15NO4S269.321.5148
1000-68-6nonenonenoneC3H9NO3S2171.24-3.0843
100-89-0nonenonelowC18H36O6B2370.1-16.157
1000284-53-6nonenonehighC18H36O2284.482-15.583
100-46-9nonenonenoneC7H9N107.155-2.0712
100004-80-6nonenonenoneC13H11NO3229.234-1.3547
100-93-6highhighhighC19H18N2O2S338.43-12.848
1000289-40-6nonenonenoneC7H4N2Br2S307.997-2.2608
1000279-69-5nonenonenoneC20H19N2O3ClS402.9015.7907
1000284-35-4nonenonehighC16H24O4280.363-11.936
1000-84-6nonenonehighC4H9NO87.1215-6.3779
1000339-25-2nonenonenoneC14H8N2OBrF319.133-1.9975
1000017-93-5nonenonenoneC8H5N2O2Cl196.5932.9136
100-79-8nonelownoneC6H12O3132.158-9.8672
100-58-3nonenonenoneBr.C6H5Mg101.411-2.3575
1000339-51-4nonenonenoneC7H4NO4F185.11-8.2861
1000-90-4nonenonenoneZn.C4H7OS2.C4H7OS2135.231-2.7683
1000-58-4highhighhighC4H8Cl4Si226.006-54.611
1000018-70-1nonenonenoneC15H18N2O6322.316-6.5762
100-55-0nonenonenoneC6H7NO109.128-1.9045
100-75-4highhighhighC5H10N2O114.147-0.86877
100021-46-3nonenonenoneC9H11NO2165.191-3.1955
100-44-7highhighnoneC7H7Cl126.586-2.365
100-14-1highhighlowC7H6NO2Cl171.583-7.5061
1000-44-8highhighlowC7H7Cl126.586-8.5908
1000018-39-2highhighlowC13H20N2O2S268.381.9315
100-09-4nonenonenoneC8H8O3152.149-1.597
1000-16-4nonenonenoneC13H30NO3P279.359-34.244
100-38-9nonenonehighC6H15NS133.2580.17671
1000-67-5nonenonehighC4H9O4S.Na153.177-10.412
100007-54-3nonenonenoneC28H30O13574.533-1.9839
10-18-2004nonenonenoneC6H8OS2160.261-3.1913
1000339-13-8lownonelowC7H10NO4ClS239.678-21.883
1000269-67-9nonenonenoneC13H22N4234.3460.99367
10003-95-9nonenonenoneC10H18N2O17P4562.146-25.989
100003-81-4highhighnoneC8H7N2OClS214.6761.4208
1000018-56-3nonenonenoneC7H4N3O2Br242.032-0.39052
10003-94-8nonenonenoneC9H16N2O18P4564.118-31.509
1000304-40-4nonenonenoneC11H17NO179.2622.2651
100-97-0highhighhighC6H12N4140.1891.5849
100-77-6nonenonenoneC6H4N2Cl.Cl139.565-4.1248
100031-88-7nonenonehighC10H30O3Si4310.689-53.619
100007-62-3nonenonehighC8H13NO139.197-8.1398