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 |
---|---|---|---|---|---|---|
100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
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