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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
100007-67-8highnonelowC5H7OClF2156.559-12.702
1000-67-5nonenonehighC4H9O4S.Na153.177-10.412
100004-92-0nonenonenoneC16H11NO2249.268-1.5746
1000284-53-6nonenonehighC18H36O2284.482-15.583
100011-01-6nonenonenoneC9H18O2158.24-2.3462
10001-82-8nonenonenoneC24H26N4O5S482.5599.4242
100020-95-9highnonelowC12H17OCl212.719-11.962
100017-22-9highhighhighC5H8O2100.117-8.1063
1000018-59-6nonenonelowC10H15O2BrS279.197-14.078
100020-94-8highnonelowC12H17OCl212.719-11.962
1000025-93-3nonenonenoneC20H17NO4335.358-1.6731
100-99-2nonenonelowC12H27Al198.328-22.009
100-79-8nonelownoneC6H12O3132.158-9.8672
1000017-93-5nonenonenoneC8H5N2O2Cl196.5932.9136
1000018-51-8nonenonenoneC10H10N2O2S2254.3331.3137
10003-67-5nonenonenoneC33H62O6554.849-22.973
1000-46-0nonenonenoneC7H18Ge174.83-4.6976
100-45-8nonenonehighC7H9N107.155-10.018
1000303-67-2nonenonenoneC6H8N2O124.1432.717
100005-44-5highnonelowC7H5O2ClS188.634-11.771
100-18-5nonenonenoneC12H18162.275-2.5088
1000-91-5nonenonehighC5H14OSi118.251-35.679
1000339-29-6nonenonenoneC14H15N2OBr307.19-5.8756
100-47-0highnonehighC7H5N103.124-6.0498
1000339-27-4nonenonenoneC14H8N3O3Br346.14-5.8142
100-66-3highnonehighC7H8O108.14-2.0846
100-51-6highhighhighC7H8O108.14-2.2456
100-55-0nonenonenoneC6H7NO109.128-1.9045
100004-94-2nonenonenoneC13H11NO2213.235-1.5864
1000296-71-8nonenonehighC19H27NO8S3493.62-2.9952
100-20-9highnonelowC8H4O2Cl2203.024-10.706
1000-68-6nonenonenoneC3H9NO3S2171.24-3.0843
1000018-48-3nonenonenoneC12H15NO4S269.321.5148
10001-43-1nonenonenoneC15H18N6O2314.3484.1828
100-90-3nonenonenoneC14H16N4O3S320.3724.7301
100016-58-8nonehighnoneC19H19NO5341.3621.8385
1000018-70-1nonenonenoneC15H18N2O6322.316-6.5762
1000171-05-0nonenonenoneC27H37O3P440.562-24.592
1000018-40-5lowhighnoneC11H16N2O2S240.3261.4856
1000-41-5nonenonelowC10H18O154.252-9.05
100009-88-9nonenonenoneC18H45N7359.604-4.1108
100-49-2nonenonenoneC7H14O114.187-9.3679
1000-90-4nonenonenoneZn.C4H7OS2.C4H7OS2135.231-2.7683
100021-81-6nonenonenoneH3O4P.C20H42N2O326.566-22.282
1000025-92-2nonenonenoneC20H16N2O2316.359-6.3825
100-27-6lownonenoneC8H9NO3167.163-9.2735
10003-73-3nonenonenoneHCl.C7H10N2122.17-2.0712
100010-99-9nonenonenoneC11H24O2188.31-23.185
1000339-55-8nonenonenoneC9H7O2F3204.147-12.197
100-81-2nonenonenoneC8H11N121.182-2.1005
100-33-4nonenonenoneC19H24N4O2340.426-7.2784
100-32-3nonenonenoneC12H8N2O4S2308.338-7.3436
10001-51-1nonenonenoneC9H18N2O170.2555.9677
100031-98-9nonenonehighC12H29O4F3Si4406.696-100.78
1000152-84-0nonenonenoneC6H2NBr2F3304.891-10.75
10000-42-7highhighlowC20H18N4O3362.388-5.7793
1000339-54-7nonenonenoneC9H7O2F3204.147-11.176
100004-93-1nonehighnoneC16H11NO2249.268-1.5746
100007-54-3nonenonenoneC28H30O13574.533-1.9839
100032-79-9nonehighnoneC6H6N3O2Br.HCl232.037-11.653