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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
1000120-98-8highnonehighC230H305N67O122P19S197158.06-20.81
10001-52-2highhighnoneC11H10N6O3S306.3056.7202
1000-50-6nonenonehighC6H15ClSi150.724-84.768
100-66-3highnonehighC7H8O108.14-2.0846
1000269-67-9nonenonenoneC13H22N4234.3460.99367
100-44-7highhighnoneC7H7Cl126.586-2.365
1000018-39-2highhighlowC13H20N2O2S268.381.9315
1000-41-5nonenonelowC10H18O154.252-9.05
1000025-92-2nonenonenoneC20H16N2O2316.359-6.3825
100-81-2nonenonenoneC8H11N121.182-2.1005
100005-12-7nonenonelowC11H10NCl191.662.2675
1000-30-2nonenonehighC9H16O140.225-7.4662
100023-32-3highhighnoneCH3O4S.C20H19N2O303.3840.7545
1000339-22-9nonenonenoneC8H5NO4F2217.127-8.0943
1000-16-4nonenonenoneC13H30NO3P279.359-34.244
100-04-9nonehighnoneCl.C8H10N3148.188-2.0275
100007-67-8highnonelowC5H7OClF2156.559-12.702
100-56-1highlowlowC6H5ClHg313.149-2.3575
100033-59-8nonenonenoneC8H16N2140.2290.9406
1000269-71-5nonenonehighC12H18N2O2222.287-10.925
1000171-05-0nonenonenoneC27H37O3P440.562-24.592
1000017-93-5nonenonenoneC8H5N2O2Cl196.5932.9136
1000-00-6nonenonehighC10H26OSi2218.487-62.76
100-48-1nonenonenoneC6H4N2104.112-6.0498
100004-80-6nonenonenoneC13H11NO3229.234-1.3547
100021-05-4nonenonenoneC21H28O2312.4510.95307
10001-46-4nonenonenoneC9H11N3O3209.2041.9565
100031-92-3nonenonehighC10H30OSi4278.691-53.619
10003-95-9nonenonenoneC10H18N2O17P4562.146-25.989
100007-54-3nonenonenoneC28H30O13574.533-1.9839
1000058-38-7nonenonenoneC11H12N2O2204.228-4.6529
100-67-4nonenonenoneK.C6H5O93.1047-2.2548
1000018-23-4nonenonenoneC12H17N3O3251.2852.8124
1000018-10-9nonenonenoneC7H8N2OBr2295.962-5.2121
100-00-5nonenonenoneC6H4NO2Cl157.556-7.4592
1000-82-4lowhighhighC2H6N2O290.08160.41759
100-64-1highhighnoneC6H11NO113.159-6.4182
100021-84-9highhighhighH3O4P.C18H36O2.C2H8N2284.482-25.216
1000018-21-2nonenonenoneC17H25N3O6S399.467-41.344
100032-79-9nonehighnoneC6H6N3O2Br.HCl232.037-11.653
1000339-34-3nonenonenoneC11H12N3OBr282.14-5.9074
1000-77-7highhighnoneHCl.C6H15NO6S2261.3181.5333
100-70-9nonenonenoneC6H4N2104.112-6.0498
10001-82-8nonenonenoneC24H26N4O5S482.5599.4242
100004-81-7nonenonenoneC13H11NO3229.234-1.3547
1000339-31-0nonenonehighC12H16NCl209.7190.65299
100009-88-9nonenonenoneC18H45N7359.604-4.1108
100-07-2highhighlowC8H7O2Cl170.595-10.49
1000339-36-5nonenonenoneC16H19NO3S305.397-3.4866
1000198-80-0nonenonenoneC11H14NF179.237-0.04876
100-90-3nonenonenoneC14H16N4O3S320.3724.7301
1000303-67-2nonenonenoneC6H8N2O124.1432.717
1000269-66-8nonenonenoneC12H20N4220.3190.5423
100005-01-4nonenonehighC8H21BrSSi2285.397-52.815
100005-79-6nonenonenoneC12H9NS199.276-2.6106
100-12-9nonenonenoneC8H9NO2151.164-7.7443
100002-29-7nonenonenoneC12H18N2O3238.2862.8956
10-31-2001nonenonenoneC21H28NO6P421.428-10.542
1000339-13-8lownonelowC7H10NO4ClS239.678-21.883
10002-97-8nonenonenoneC18H30O2278.4340.24997