Chemical : (1S,2R,5S)-5-Methyl-2-(propan-2-yl)cyclohexyl beta-D-glucopyranosiduronic acid
Casrn : 114127-73-0 |
MolName : (1S,2R,5S)-5-Methyl-2-(propan-2-yl)cyclohexyl beta-D-glucopyranosiduronic acid |
MolecularFormula : C16H28O7 |
Smiles : CC(C)[C@@H](CC[C@H](C)C1)[C@H]1O[C@@H]([C@@H]([C@H]([C@@H]1O)O)O)O[C@@H]1C(O)=O |
InChI : InChI=1S/C16H28O7/c1-7(2)9-5-4-8(3)6-10(9)22-16-13(19)11(17)12(18)14(23-16)15(20)21/h7-14,16-19H,4-6H2,1-3H3,(H,20,21)/t8-,9-,10+,11-,12+,13+,14+,16-/m1/s1 |
InChIK : CLJGMBYGTHRUNF-SJFCJURVSA-N |
CanonicalSyTyLFy : f73ee1fc3502a901 |
TotalMolweight : 332.391 |
Molweight : 332.391 |
MonoisotopicMass : 332.183505 |
CLogP : 0.2245 |
CLogS : -2.183 |
H Acceptors : 7 |
H Donors : 4 |
TotalSurfaceArea : 240.21 |
Relative PSA : 0.35569 |
PolarSurfaceArea : 116.45 |
Druglikeness : -18.827 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.43478 |
Molecula Flexibility : 0.33704 |
Molecular Complexity : 0.82225 |
Fragments : 1 |
Non HAtoms : 23 |
NonCHAtoms : 7 |
Electronegative Atoms : 7 |
StereoCenters : 8 |
Rotatable Bond : 4 |
Rings Closures : 2 |
Small Rings : 2 |
Sp3Atoms : 21 |
Symmetricatoms : 1 |
AcidicOxygens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
2 Click to Load Molecule - (1S,2R,5S)-5-Methyl-2-(propan-2-yl)cyclohexyl beta-D-glucopyranosiduronic acid
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