Chemical : (2S)-1-[(2R,3S)-3-Hexyl-4-oxooxetan-2-yl]tridecan-2-yl N-acetyl-L-leucinate
Casrn : 1356841-82-1 |
MolName : (2S)-1-[(2R,3S)-3-Hexyl-4-oxooxetan-2-yl]tridecan-2-yl N-acetyl-L-leucinate |
MolecularFormula : C30H55NO5 |
Smiles : CCCCCCCCCCC[C@@H](C[C@H]([C@@H]1CCCCCC)OC1=O)OC([C@H](CC(C)C)NC(C)=O)=O |
InChI : InChI=1S/C30H55NO5/c1-6-8-10-12-13-14-15-16-17-19-25(35-30(34)27(21-23(3)4)31-24(5)32)22-28-26(29(33)36-28)20-18-11-9-7-2/h23,25-28H,6-22H2,1-5H3,(H,31,32)/t25-,26+,27-,28-/m0/s1 |
InChIK : WENJWPDXCKEUOZ-PUHABZHSSA-N |
CanonicalSyTyLFy : a6bb8450101961d6 |
TotalMolweight : 509.769 |
Molweight : 509.769 |
MonoisotopicMass : 509.408024 |
CLogP : 7.9895 |
CLogS : -6.687 |
H Acceptors : 6 |
H Donors : 1 |
TotalSurfaceArea : 442.43 |
Relative PSA : 0.15953 |
PolarSurfaceArea : 81.7 |
Druglikeness : -18.997 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.58333 |
Molecula Flexibility : 0.56509 |
Molecular Complexity : 0.77181 |
Fragments : 1 |
Non HAtoms : 36 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
StereoCenters : 4 |
Rotatable Bond : 23 |
Rings Closures : 1 |
Small Rings : 1 |
Sp3Atoms : 29 |
Symmetricatoms : 1 |
Amides : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
2 Click to Load Molecule - (2S)-1-[(2R,3S)-3-Hexyl-4-oxooxetan-2-yl]tridecan-2-yl N-acetyl-L-leucinate
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