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 |
|---|---|---|---|---|---|---|
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
2 Click to Load Molecule - 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
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