Chemical : Potassium methyl 3,6-anhydro-4-O-(4-O-sulfonatohexopyranosyl)hexopyranoside
Casrn : 132895-19-3 |
MolName : Potassium methyl 3,6-anhydro-4-O-(4-O-sulfonatohexopyranosyl)hexopyranoside |
MolecularFormula : K.C13H21O13S |
Smiles : CO[C@H]([C@@H]([C@@H]1OC2)O)O[C@@H]2C1O[C@@H]([C@@H]([C@H]1O)O)O[C@H](CO)[C@@H]1OS([O-])(=O)=O.[K+] |
InChI : InChI=1S/C13H22O13S.K/c1-21-12-8(17)11-10(5(24-12)3-22-11)25-13-7(16)6(15)9(4(2-14)23-13)26-27(18,19)20;/h4-17H,2-3H2,1H3,(H,18,19,20);/q;+1/p-1/t4-,5+,6-,7-,8-,9+,10?,11+,12-,13-;/m1./s1 |
InChIK : SEQHRSARETVHCN-PUFNTNAISA-M |
CanonicalSyTyLFy : 2a979afa13519744 |
TotalMolweight : 456.461 |
Molweight : 417.363 |
MonoisotopicMass : 417.07029 |
CLogP : -6.2461 |
CLogS : 1.088 |
H Acceptors : 13 |
H Donors : 4 |
TotalSurfaceArea : 259.29 |
Relative PSA : 0.59879 |
PolarSurfaceArea : 201.88 |
Druglikeness : -16.686 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : alkyl sulfonate/sulfate type |
Shape Index : 0.51852 |
Molecula Flexibility : 0.28662 |
Molecular Complexity : 0.90602 |
Fragments : 2 |
Non HAtoms : 27 |
NonCHAtoms : 14 |
Electronegative Atoms : 14 |
StereoCenters : 10 |
Rotatable Bond : 6 |
Rings Closures : 3 |
Small Rings : 4 |
Sp3Atoms : 25 |
Symmetricatoms : 1 |
AcidicOxygens : 1 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
2 Click to Load Molecule - Potassium methyl 3,6-anhydro-4-O-(4-O-sulfonatohexopyranosyl)hexopyranoside
| spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Dot Surface| Mep | Translucent | Spin | Label On| Off |
|