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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
100-73-2highnonenoneC6H8O2112.128-6.3422
1000068-26-7nonenonenoneC13H15NO4BF279.074-46.077
1000339-13-8lownonelowC7H10NO4ClS239.678-21.883
100-16-3lowhighnoneC6H7N3O2153.141-9.8627
1000018-71-2nonenonehighC14H19N3O4293.322-2.5213
100009-23-2nonenonehighC17H22226.362-9.7346
10002-06-9nonenonenoneC10H8N3ClS237.7142.0874
10001-13-5nonenonehighC12H22N2O210.323.9217
100028-43-1nonenonenoneBr.C21H35N2315.523-2.5218
1000279-69-5nonenonenoneC20H19N2O3ClS402.9015.7907
100004-95-3nonenonenoneC13H11NO3229.234-1.3547
1000339-32-1nonenonenoneC11H14NF179.2370.6275
100-92-5nonenonenoneC11H17N163.2631.1672
100021-79-2nonehighhighC16H32O2.C2H8N2256.428-25.216
1000284-35-4nonenonehighC16H24O4280.363-11.936
1000-05-1nonenonehighC8H26O3Si4282.635-83.299
1000-84-6nonenonehighC4H9NO87.1215-6.3779
1000018-70-1nonenonenoneC15H18N2O6322.316-6.5762
1000339-30-9nonenonenoneC8H10N3Cl183.6412.1
10003-42-6nonenonenoneC11H11NO4221.211-4.7046
1000018-21-2nonenonenoneC17H25N3O6S399.467-41.344
100-53-8nonehighhighC7H8S124.207-6.3177
100016-73-7highhighhighC6H5OCl.C10H16O.CH2O152.236-3.7075
1000-41-5nonenonelowC10H18O154.252-9.05
1000018-59-6nonenonelowC10H15O2BrS279.197-14.078
100-62-9lownonenoneC7H7N105.14-1.1924
1000-77-7highhighnoneHCl.C6H15NO6S2261.3181.5333
1000018-52-9nonenonenoneC11H12N2O2S2268.361.3179
1000068-25-6nonenonenoneC13H15NO4BF279.074-46.077
100-46-9nonenonenoneC7H9N107.155-2.0712
1000000-13-4highhighhighC21H28O12472.441-0.17986
1000010-11-6nonenonenoneC28H44N2O2440.669-21.689
100018-96-0highhighnoneC20H39O2I438.428-31.232
100-69-6nonenonenoneC7H7N105.14-4.4598
100-58-3nonenonenoneBr.C6H5Mg101.411-2.3575
100-77-6nonenonenoneC6H4N2Cl.Cl139.565-4.1248
1000-00-6nonenonehighC10H26OSi2218.487-62.76
100-70-9nonenonenoneC6H4N2104.112-6.0498
10002-97-8nonenonenoneC18H30O2278.4340.24997
1000-63-1nonenonehighC8H18O130.23-19.78
100031-98-9nonenonehighC12H29O4F3Si4406.696-100.78
100008-90-0nonenonenoneC12H11N3O3245.237-1.9187
100-23-2nonehighnoneC8H10N2O2166.179-5.0759
1000068-23-4nonelownoneC14H18NO5B291.11-44.603
100033-12-3nonenonenoneC11H10N3O2Br296.123-13.354
1000304-40-4nonenonenoneC11H17NO179.2622.2651
1000-82-4lowhighhighC2H6N2O290.08160.41759
1000339-22-9nonenonenoneC8H5NO4F2217.127-8.0943
1000-86-8nonenonenoneC7H1296.1723-10.397
100004-81-7nonenonenoneC13H11NO3229.234-1.3547
100-68-5nonenonenoneC7H8S124.207-1.735
1000284-53-6nonenonehighC18H36O2284.482-15.583
100-74-3highnonehighC6H13NO115.1753.7593
100007-54-3nonenonenoneC28H30O13574.533-1.9839
1000018-50-7nonenonenoneC13H16N2O4264.28-7.3568
100-97-0highhighhighC6H12N4140.1891.5849
100-44-7highhighnoneC7H7Cl126.586-2.365
1000018-07-4nonenonenoneC14H13N3O239.2771.9531
100-41-4highhighhighC8H10106.167-2.68
1000198-76-4nonenonenoneC11H12NF3215.217-5.8988