Chemical : (2R,3R,4R,5S)-3,4,5-Tris(benzyloxy)-2-[(benzyloxy)methyl]-1-{5-[(tricyclo[3.3.1.1~3,7~]decan-1-yl)methoxy]pentyl}piperidine
Casrn : 857254-45-6 |
MolName : (2R,3R,4R,5S)-3,4,5-Tris(benzyloxy)-2-[(benzyloxy)methyl]-1-{5-[(tricyclo[3.3.1.1~3,7~]decan-1-yl)methoxy]pentyl}piperidine |
MolecularFormula : C50H63NO5 |
Smiles : C(CCN(C[C@@H]([C@H]1OCc2ccccc2)OCc2ccccc2)[C@H](COCc2ccccc2)[C@H]1OCc1ccccc1)CCOCC1(CC(C2)C3)CC3CC2C1 |
InChI : InChI=1S/C50H63NO5/c1-6-16-39(17-7-1)33-53-37-46-48(55-35-41-20-10-3-11-21-41)49(56-36-42-22-12-4-13-23-42)47(54-34-40-18-8-2-9-19-40)32-51(46)24-14-5-15-25-52-38-50-29-43-26-44(30-50)28-45(27-43)31-50/h1-4,6-13,16-23,43-49H,5,14-15,24-38H2/t43?,44?,45?,4 |
InChIK : GZSVZSCXVSEGBM-IXYJOJACSA-N |
CanonicalSyTyLFy : 987d21905fb6a74a |
TotalMolweight : 758.052 |
Molweight : 758.052 |
MonoisotopicMass : 757.470624 |
CLogP : 8.7972 |
CLogS : -8.427 |
H Acceptors : 6 |
TotalSurfaceArea : 604.43 |
Relative PSA : 0.088596 |
PolarSurfaceArea : 49.39 |
Druglikeness : -5.5397 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.375 |
Molecula Flexibility : 0.3959 |
Molecular Complexity : 0.89202 |
Fragments : 1 |
Non HAtoms : 56 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
StereoCenters : 4 |
Rotatable Bond : 21 |
Rings Closures : 8 |
Small Rings : 9 |
Aromatic Rings : 4 |
Aromatic Atoms : 24 |
Sp3Atoms : 32 |
Symmetricatoms : 14 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
2 Click to Load Molecule - (2R,3R,4R,5S)-3,4,5-Tris(benzyloxy)-2-[(benzyloxy)methyl]-1-{5-[(tricyclo[3.3.1.1~3,7~]decan-1-yl)methoxy]pentyl}piperidine
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