Chemryt - We contribute to the Chemicals, Pharmaceutical & Biotech industry using information technology

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
1000284-53-6nonenonehighC18H36O2284.482-15.583
100-13-0nonenonelowC8H7NO2149.149-10.212
100-61-8highnonenoneC7H9N107.155-0.23765
100004-95-3nonenonenoneC13H11NO3229.234-1.3547
1000-69-7highnonelowC7H18SSn252.996-9.6969
100004-79-3nonenonenoneC13H11NO2213.235-1.5864
100033-12-3nonenonenoneC11H10N3O2Br296.123-13.354
100004-94-2nonenonenoneC13H11NO2213.235-1.5864
1000339-28-5nonenonenoneC14H8N2OBrCl335.588-0.59356
100021-05-4nonenonenoneC21H28O2312.4510.95307
100002-29-7nonenonenoneC12H18N2O3238.2862.8956
10-35-5nonenonenoneC4H6O2BrF184.992-23.473
1000068-42-7nonenonenoneC10H11NO3BrFS324.169-2.2263
1000018-70-1nonenonenoneC15H18N2O6322.316-6.5762
100009-01-6nonenonenoneC15H13N3O3283.286-2.3895
1000-84-6nonenonehighC4H9NO87.1215-6.3779
100-19-6nonenonenoneC8H7NO3165.148-7.0365
100020-95-9highnonelowC12H17OCl212.719-11.962
1000-77-7highhighnoneHCl.C6H15NO6S2261.3181.5333
1000068-25-6nonenonenoneC13H15NO4BF279.074-46.077
100-92-5nonenonenoneC11H17N163.2631.1672
10-13-2009nonenonenoneC15H14O5274.271-1.4702
100-09-4nonenonenoneC8H8O3152.149-1.597
100-21-0highnonehighC8H6O4166.132-1.8442
100004-54-4nonehighnoneC4H8Te183.708-3.9699
100-44-7highhighnoneC7H7Cl126.586-2.365
100016-73-7highhighhighC6H5OCl.C10H16O.CH2O152.236-3.7075
1000269-65-7nonenonenoneC12H19N3205.3040.25629
1000018-40-5lowhighnoneC11H16N2O2S240.3261.4856
1000269-71-5nonenonehighC12H18N2O2222.287-10.925
1000018-58-5nonenonenoneC6H4NBr2Cl285.366-3.6
100-41-4highhighhighC8H10106.167-2.68
10000-51-8nonenonenoneC14H15NO3245.2770.10503
1000339-33-2nonenonenoneC10H11NClF199.6550.76
100004-80-6nonenonenoneC13H11NO3229.234-1.3547
100-45-8nonenonehighC7H9N107.155-10.018
1000018-52-9nonenonenoneC11H12N2O2S2268.361.3179
100-51-6highhighhighC7H8O108.14-2.2456
100-68-5nonenonenoneC7H8S124.207-1.735
1000-00-6nonenonehighC10H26OSi2218.487-62.76
100017-22-9highhighhighC5H8O2100.117-8.1063
1000339-13-8lownonelowC7H10NO4ClS239.678-21.883
1000-50-6nonenonehighC6H15ClSi150.724-84.768
1000018-23-4nonenonenoneC12H17N3O3251.2852.8124
1000339-29-6nonenonenoneC14H15N2OBr307.19-5.8756
100-71-0nonenonenoneC7H9N107.155-2.2725
1000-57-3highnonelowC6H16SSn238.969-7.4261
100011-00-5nonenonenoneC15H24O2236.354-18.044
100-16-3lowhighnoneC6H7N3O2153.141-9.8627
1000-05-1nonenonehighC8H26O3Si4282.635-83.299
1000-44-8highhighlowC7H7Cl126.586-8.5908
1000160-97-3nonenonenoneC24H28N2O3.C11H8O3392.4971.9926
1000198-76-4nonenonenoneC11H12NF3215.217-5.8988
100-66-3highnonehighC7H8O108.14-2.0846
100027-27-8nonenonenoneCH3I.C20H24N2292.4253.4994
100-18-5nonenonenoneC12H18162.275-2.5088
100005-44-5highnonelowC7H5O2ClS188.634-11.771
1000339-45-6nonenonehighC8H14O2F2180.193-28.199
100-49-2nonenonenoneC7H14O114.187-9.3679
100-76-5nonenonehighC7H13N111.1873.5517