Chemical : (2R-trans)-5,7-Bis(benzyloxy)-2-(3,4-bis(phenylmethoxy)phenyl)-3,4-dihydro-2H-1-benzopyran-3-yl palmitate
Casrn : 71627-65-1 |
MolName : (2R-trans)-5,7-Bis(benzyloxy)-2-(3,4-bis(phenylmethoxy)phenyl)-3,4-dihydro-2H-1-benzopyran-3-yl palmitate |
MolecularFormula : C59H68O7 |
Smiles : CCCCCCCCCCCCCCCC(O[C@@H](C1)[C@@H](c(cc2)cc(OCc3ccccc3)c2OCc2ccccc2)Oc2c1c(OCc1ccccc1)cc(OCc1ccccc1)c2)=O |
InChI : InChI=1S/C59H68O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-26-35-58(60)65-57-41-52-54(63-44-48-31-22-16-23-32-48)39-51(61-42-46-27-18-14-19-28-46)40-55(52)66-59(57)50-36-37-53(62-43-47-29-20-15-21-30-47)56(38-50)64-45-49-33-24-17-25-34-49/h14-25,27-34,36-40,57,59H, |
InChIK : GUNKUHBCBGSLRV-CZDCYKPLSA-N |
CanonicalSyTyLFy : c5947641012d48d7 |
TotalMolweight : 889.182 |
Molweight : 889.182 |
MonoisotopicMass : 888.496505 |
CLogP : 15.13 |
CLogS : -12.502 |
H Acceptors : 7 |
TotalSurfaceArea : 735.01 |
Relative PSA : 0.099373 |
PolarSurfaceArea : 72.45 |
Druglikeness : -25.619 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.43939 |
Molecula Flexibility : 0.34323 |
Molecular Complexity : 0.92036 |
Fragments : 1 |
Non HAtoms : 66 |
NonCHAtoms : 7 |
Electronegative Atoms : 7 |
StereoCenters : 2 |
Rotatable Bond : 29 |
Rings Closures : 7 |
Small Rings : 7 |
Aromatic Rings : 6 |
Aromatic Atoms : 36 |
Sp3Atoms : 28 |
Symmetricatoms : 8 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
2 Click to Load Molecule - (2R-trans)-5,7-Bis(benzyloxy)-2-(3,4-bis(phenylmethoxy)phenyl)-3,4-dihydro-2H-1-benzopyran-3-yl palmitate
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