Chemical : N-(1-Hydroxy-2-{[1-hydroxy-2-({1-hydroxy-2-[(hydroxymethylidene)amino]-3-methylpentylidene}amino)-3-methylpentylidene]amino}-3-phenylpropylidene)tyrosine
Casrn : 100007-40-7 |
MolName : N-(1-Hydroxy-2-{[1-hydroxy-2-({1-hydroxy-2-[(hydroxymethylidene)amino]-3-methylpentylidene}amino)-3-methylpentylidene]amino}-3-phenylpropylidene)tyrosine |
MolecularFormula : C31H42N4O7 |
Smiles : CCC(C)[C@@H](C(O)=N[C@@H](C(C)CC)C(O)=N[C@@H](Cc1ccccc1)C(O)=N[C@@H](Cc(cc1)ccc1O)C(O)=O)N=CO |
InChI : InChI=1S/C31H42N4O7/c1-5-19(3)26(32-18-36)29(39)35-27(20(4)6-2)30(40)33-24(16-21-10-8-7-9-11-21)28(38)34-25(31(41)42)17-22-12-14-23(37)15-13-22/h7-15,18-20,24-27,37H,5-6,16-17H2,1-4H3,(H,32,36)(H,33,40)(H,34,38)(H,35,39)(H,41,42)/t19?,20?,24-,25-,26-,27-/ |
InChIK : JLTSZENYPMLEDA-HERDVTPGSA-N |
CanonicalSyTyLFy : f58543f80bf4b5e8 |
TotalMolweight : 582.695 |
Molweight : 582.695 |
MonoisotopicMass : 582.305351 |
CLogP : 2.5852 |
CLogS : -4.838 |
H Acceptors : 11 |
H Donors : 6 |
TotalSurfaceArea : 461.62 |
Relative PSA : 0.29825 |
PolarSurfaceArea : 187.89 |
Druglikeness : -0.42167 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.45238 |
Molecula Flexibility : 0.47984 |
Molecular Complexity : 0.82801 |
Fragments : 1 |
Non HAtoms : 42 |
NonCHAtoms : 11 |
Electronegative Atoms : 11 |
StereoCenters : 6 |
Rotatable Bond : 16 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 20 |
Symmetricatoms : 4 |
AcidicOxygens : 1 |
StereoCon : unknown chirality |
CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
---|---|---|---|---|---|---|
100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
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