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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
100033-12-3nonenonenoneC11H10N3O2Br296.123-13.354
100021-81-6nonenonenoneH3O4P.C20H42N2O326.566-22.282
10003-42-6nonenonenoneC11H11NO4221.211-4.7046
100-91-4nonenonehighC17H25NO3291.393.3475
100010-02-4nonenonenoneC14H23NO221.343-6.1109
1000-67-5nonenonehighC4H9O4S.Na153.177-10.412
100004-94-2nonenonenoneC13H11NO2213.235-1.5864
100021-85-0nonehighhighH3O4P.C16H32O2.C2H8N2256.428-25.216
100-87-8nonenonenoneC7H8O3S172.204-10.732
1000018-06-3nonenonenoneC8H8N3Br226.0770.34749
100-45-8nonenonehighC7H9N107.155-10.018
100-22-1highhighnoneC10H16N2164.2510.40939
100-46-9nonenonenoneC7H9N107.155-2.0712
100-62-9lownonenoneC7H7N105.14-1.1924
100003-81-4highhighnoneC8H7N2OClS214.6761.4208
100-93-6highhighhighC19H18N2O2S338.43-12.848
100-56-1highlowlowC6H5ClHg313.149-2.3575
100-10-7nonehighhighC9H11NO149.192-1.8715
100-44-7highhighnoneC7H7Cl126.586-2.365
100-18-5nonenonenoneC12H18162.275-2.5088
10001-46-4nonenonenoneC9H11N3O3209.2041.9565
10002-97-8nonenonenoneC18H30O2278.4340.24997
1000018-71-2nonenonehighC14H19N3O4293.322-2.5213
1000-56-2nonenonenoneC3H7O4S.Na139.151-6.9141
10000-20-1nonelowhighC12H32N2Si2260.572-64.51
100-96-9highnonenoneC7H10N2O138.169-1.7412
100-41-4highhighhighC8H10106.167-2.68
100-47-0highnonehighC7H5N103.124-6.0498
1000296-71-8nonenonehighC19H27NO8S3493.62-2.9952
1000-40-4highnonelowC10H24S2Sn327.143-7.0269
100007-54-3nonenonenoneC28H30O13574.533-1.9839
100027-33-6nonenonenoneI.C21H27N2O323.4583.6949
1000018-44-9nonenonenoneC13H16N2O5280.279-2.3885
1000-28-8nonenonenoneC6H3OF11300.067-44.343
10000-51-8nonenonenoneC14H15NO3245.2770.10503
100-21-0highnonehighC8H6O4166.132-1.8442
100021-79-2nonehighhighC16H32O2.C2H8N2256.428-25.216
1000000-13-4highhighhighC21H28O12472.441-0.17986
1000269-51-1nonenonenoneC13H12NO4B257.052-12.285
100005-68-3nonenonenoneC13H12O4232.234-4.9451
100-86-7nonenonenoneC10H14O150.22-2.4187
100-53-8nonehighhighC7H8S124.207-6.3177
1000-86-8nonenonenoneC7H1296.1723-10.397
1000018-49-4nonenonenoneC14H19NO5S313.3732.5797
100-13-0nonenonelowC8H7NO2149.149-10.212
10001-30-6nonenonenoneC17H14O4282.294-0.8408
1000017-94-6nonenonenoneC8H5N2O2Cl196.5932.9136
1000025-92-2nonenonenoneC20H16N2O2316.359-6.3825
1000-78-8highlownoneC11H24N2184.326-10.254
1000-05-1nonenonehighC8H26O3Si4282.635-83.299
100-51-6highhighhighC7H8O108.14-2.2456
100007-40-7nonenonenoneC31H42N4O7582.695-0.42167
100021-47-4nonenonenoneC13H17N5O6339.307-2.7249
100-65-2highnonenoneC6H7NO109.128-1.548
1000018-26-7nonenonenoneC16H23NO3277.363-15.052
100-33-4nonenonenoneC19H24N4O2340.426-7.2784
100-38-9nonenonehighC6H15NS133.2580.17671
1000018-21-2nonenonenoneC17H25N3O6S399.467-41.344
100-82-3nonenonenoneC7H8NF125.146-3.4112
1000339-54-7nonenonenoneC9H7O2F3204.147-11.176