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 |
---|---|---|---|---|---|---|
1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
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