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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
100011-01-6nonenonenoneC9H18O2158.24-2.3462
1000-00-6nonenonehighC10H26OSi2218.487-62.76
100004-54-4nonehighnoneC4H8Te183.708-3.9699
100-58-3nonenonenoneBr.C6H5Mg101.411-2.3575
100007-57-6nonenonenoneC72H113N19O24S61821.19-13.821
1000-50-6nonenonehighC6H15ClSi150.724-84.768
100-40-3nonenonehighC8H12108.183-9.1684
100-11-8lowhighnoneC7H6NO2Br216.034-13.162
100-22-1highhighnoneC10H16N2164.2510.40939
100004-93-1nonehighnoneC16H11NO2249.268-1.5746
100-47-0highnonehighC7H5N103.124-6.0498
1000068-24-5nonenonelowC13H15NO4BCl295.529-44.638
100-18-5nonenonenoneC12H18162.275-2.5088
100-65-2highnonenoneC6H7NO109.128-1.548
1000018-39-2highhighlowC13H20N2O2S268.381.9315
1000339-45-6nonenonehighC8H14O2F2180.193-28.199
100-23-2nonehighnoneC8H10N2O2166.179-5.0759
100010-02-4nonenonenoneC14H23NO221.343-6.1109
1000018-25-6nonenonenoneC13H24N2O6S336.408-32.405
1000-36-8nonenonenoneC11H25O3P236.29-27.011
1000296-70-7nonenonenoneC19H27NO7S3477.6213.1322
100-50-5nonenonehighC7H10O110.155-9.6048
100-10-7nonehighhighC9H11NO149.192-1.8715
100-56-1highlowlowC6H5ClHg313.149-2.3575
100-94-7nonenonenoneCl.C16H20N226.342-1.9788
017257-81-7nonenonenoneC6H10O2114.1430.9106
100012-67-7highhighhighC12H12O5236.222-19.846
1000-40-4highnonelowC10H24S2Sn327.143-7.0269
100-45-8nonenonehighC7H9N107.155-10.018
100-09-4nonenonenoneC8H8O3152.149-1.597
10002-06-9nonenonenoneC10H8N3ClS237.7142.0874
100-25-4nonenonenoneC6H4N2O4168.108-7.74
1000018-22-3nonenonenoneC16H22N3O4Br400.272-33.051
1000279-69-5nonenonenoneC20H19N2O3ClS402.9015.7907
10001-51-1nonenonenoneC9H18N2O170.2555.9677
100033-59-8nonenonenoneC8H16N2140.2290.9406
100-92-5nonenonenoneC11H17N163.2631.1672
1000284-53-6nonenonehighC18H36O2284.482-15.583
1000068-23-4nonelownoneC14H18NO5B291.11-44.603
10-13-2009nonenonenoneC15H14O5274.271-1.4702
100003-85-8highhighnoneC13H8N2OCl2S311.1921.0858
100-53-8nonehighhighC7H8S124.207-6.3177
1000171-05-0nonenonenoneC27H37O3P440.562-24.592
1000339-36-5nonenonenoneC16H19NO3S305.397-3.4866
1000018-07-4nonenonenoneC14H13N3O239.2771.9531
100-64-1highhighnoneC6H11NO113.159-6.4182
100004-80-6nonenonenoneC13H11NO3229.234-1.3547
1000339-27-4nonenonenoneC14H8N3O3Br346.14-5.8142
10001-82-8nonenonenoneC24H26N4O5S482.5599.4242
1000335-27-2nonenonenoneC10H15N4OCl242.7090.81574
1000018-52-9nonenonenoneC11H12N2O2S2268.361.3179
100-17-4nonenonenoneC7H7NO3153.137-7.2945
100-00-5nonenonenoneC6H4NO2Cl157.556-7.4592
100-59-4nonenonenoneCl.C6H5Mg101.411-2.3575
1000269-65-7nonenonenoneC12H19N3205.3040.25629
1000120-98-8highnonehighC230H305N67O122P19S197158.06-20.81
100020-95-9highnonelowC12H17OCl212.719-11.962
100-86-7nonenonenoneC10H14O150.22-2.4187
100004-94-2nonenonenoneC13H11NO2213.235-1.5864
100009-92-5nonenonenoneC20H23NO4341.4064.6216