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 |
---|---|---|---|---|---|---|
100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
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