Chemical : (2R,3R)-2,3-Bis[(4-methylbenzoyl)oxy]butanedioic acid--1-[(1S)-2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol (1/1)
Casrn : 272788-02-0 |
MolName : (2R,3R)-2,3-Bis[(4-methylbenzoyl)oxy]butanedioic acid--1-[(1S)-2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol (1/1) |
MolecularFormula : C20H18O8.C17H27NO2 |
Smiles : Cc(cc1)ccc1C(O[C@H]([C@H](C(O)=O)OC(c1ccc(C)cc1)=O)C(O)=O)=O.CN(C)C[C@@H](C1(CCCCC1)O)c(cc1)ccc1OC |
InChI : InChI=1S/C20H18O8.C17H27NO2/c1-11-3-7-13(8-4-11)19(25)27-15(17(21)22)16(18(23)24)28-20(26)14-9-5-12(2)6-10-14;1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h3-10,15-16H,1-2H3,(H,21,22)(H,23,24);7-10,16,19H,4-6,11-13H2,1-3H3/t15-,16-;16-/m11/s1 |
InChIK : JFYLKWUYWDBONP-ZAOWXVKASA-N |
CanonicalSyTyLFy : 4601fdc2bd13f191 |
TotalMolweight : 663.761 |
Molweight : 386.355 |
MonoisotopicMass : 386.10017 |
CLogP : 1.8344 |
CLogS : -3.524 |
H Acceptors : 8 |
H Donors : 2 |
TotalSurfaceArea : 286.24 |
Relative PSA : 0.34363 |
PolarSurfaceArea : 127.2 |
Druglikeness : -1.0436 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.57143 |
Molecula Flexibility : 0.41158 |
Molecular Complexity : 0.77181 |
Fragments : 2 |
Non HAtoms : 28 |
NonCHAtoms : 8 |
Electronegative Atoms : 8 |
StereoCenters : 2 |
Rotatable Bond : 9 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 8 |
Symmetricatoms : 16 |
AcidicOxygens : 2 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
2 Click to Load Molecule - (2R,3R)-2,3-Bis[(4-methylbenzoyl)oxy]butanedioic acid--1-[(1S)-2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol (1/1)
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