Chemical : 9-(3,4-Dihydroxy-5-methoxyphenyl)-8-oxo-5,5a,6,8,8a,9-hexahydro-2H-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-yl 4,6-O-ethylidenehexopyranoside
Casrn : 100007-54-3 |
MolName : 9-(3,4-Dihydroxy-5-methoxyphenyl)-8-oxo-5,5a,6,8,8a,9-hexahydro-2H-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-yl 4,6-O-ethylidenehexopyranoside |
MolecularFormula : C28H30O13 |
Smiles : C[C@H](OC[C@H]1O[C@H]([C@@H]2O)O[C@@H]([C@@H](CO3)[C@@H]([C@@H]4c(cc5O)cc(OC)c5O)C3=O)c3c4cc4OCOc4c3)O[C@H]1[C@@H]2O |
InChI : InChI=1S/C28H30O13/c1-10-35-8-19-26(39-10)23(31)24(32)28(40-19)41-25-13-6-17-16(37-9-38-17)5-12(13)20(21-14(25)7-36-27(21)33)11-3-15(29)22(30)18(4-11)34-2/h3-6,10,14,19-21,23-26,28-32H,7-9H2,1-2H3/t10-,14+,19+,20+,21-,23-,24+,25-,26-,28-/m0/s1 |
InChIK : CYOJPLOJEPTJMM-WLLPDBNYSA-N |
CanonicalSyTyLFy : 9b6bf15c319dec09 |
TotalMolweight : 574.533 |
Molweight : 574.533 |
MonoisotopicMass : 574.168645 |
CLogP : 0.3969 |
CLogS : -3.638 |
H Acceptors : 13 |
H Donors : 4 |
TotalSurfaceArea : 379.47 |
Relative PSA : 0.38327 |
PolarSurfaceArea : 171.83 |
Druglikeness : -1.9839 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.41463 |
Molecula Flexibility : 0.22742 |
Molecular Complexity : 1.0206 |
Fragments : 1 |
Non HAtoms : 41 |
NonCHAtoms : 13 |
Electronegative Atoms : 13 |
StereoCenters : 10 |
Rotatable Bond : 4 |
Rings Closures : 7 |
Small Rings : 7 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 27 |
StereoCon : this enantiomer |
CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
---|---|---|---|---|---|---|
1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
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