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100007 40 7 | Cheminformatics

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
100-53-8nonehighhighC7H8S124.207-6.3177
1000-16-4nonenonenoneC13H30NO3P279.359-34.244
1000-83-5lowhighhighC2H6N2OS106.149-2.264
100-28-7highlowlowC7H4N2O3164.12-21.552
1000160-75-7nonenonelowC14H17O2BS260.164-20.35
10002-37-6nonenonenoneC9H16N2O168.239-3.8085
10003-95-9nonenonenoneC10H18N2O17P4562.146-25.989
1000018-06-3nonenonenoneC8H8N3Br226.0770.34749
100020-83-5nonenonelowC7H11O3B153.972-20.814
1000068-24-5nonenonelowC13H15NO4BCl295.529-44.638
100-86-7nonenonenoneC10H14O150.22-2.4187
100023-32-3highhighnoneCH3O4S.C20H19N2O303.3840.7545
1000-36-8nonenonenoneC11H25O3P236.29-27.011
100012-49-5nonenonenoneC10H2O4Br4505.738-8.4981
1000269-71-5nonenonehighC12H18N2O2222.287-10.925
1000339-24-1nonenonenoneC7H4NOF137.113-7.3916
1000198-76-4nonenonenoneC11H12NF3215.217-5.8988
100-99-2nonenonelowC12H27Al198.328-22.009
100021-47-4nonenonenoneC13H17N5O6339.307-2.7249
100-27-6lownonenoneC8H9NO3167.163-9.2735
10000-42-7highhighlowC20H18N4O3362.388-5.7793
1000018-26-7nonenonenoneC16H23NO3277.363-15.052
1000018-52-9nonenonenoneC11H12N2O2S2268.361.3179
100-56-1highlowlowC6H5ClHg313.149-2.3575
1000-00-6nonenonehighC10H26OSi2218.487-62.76
100-97-0highhighhighC6H12N4140.1891.5849
100-63-0highhighnoneC6H8N2108.144-4.3224
100004-80-6nonenonenoneC13H11NO3229.234-1.3547
100003-81-4highhighnoneC8H7N2OClS214.6761.4208
1000018-49-4nonenonenoneC14H19NO5S313.3732.5797
10002-30-9nonenonenoneC12H9NOS215.2750.083087
100008-84-2nonenonenoneC22H14N2O2338.3653.1859
100004-81-7nonenonenoneC13H11NO3229.234-1.3547
1000296-70-7nonenonenoneC19H27NO7S3477.6213.1322
1000018-48-3nonenonenoneC12H15NO4S269.321.5148
100-26-5nonenonenoneC7H5NO4167.12-1.5746
100004-79-3nonenonenoneC13H11NO2213.235-1.5864
1000017-92-4nonenonenoneC6H4NBr2Cl285.366-3.6
100004-93-1nonehighnoneC16H11NO2249.268-1.5746
10-35-5nonenonenoneC4H6O2BrF184.992-23.473
1000-70-0nonelowhighC7H18N2Si2186.406-43.673
100016-58-8nonehighnoneC19H19NO5341.3621.8385
100-85-6nonenonenoneHO.C10H16N150.244-2.6575
10003-42-6nonenonenoneC11H11NO4221.211-4.7046
100021-81-6nonenonenoneH3O4P.C20H42N2O326.566-22.282
1000017-93-5nonenonenoneC8H5N2O2Cl196.5932.9136
1000068-23-4nonelownoneC14H18NO5B291.11-44.603
1000018-23-4nonenonenoneC12H17N3O3251.2852.8124
100-16-3lowhighnoneC6H7N3O2153.141-9.8627
1000018-50-7nonenonenoneC13H16N2O4264.28-7.3568
1000339-34-3nonenonenoneC11H12N3OBr282.14-5.9074
1000-68-6nonenonenoneC3H9NO3S2171.24-3.0843
100027-27-8nonenonenoneCH3I.C20H24N2292.4253.4994
100-23-2nonehighnoneC8H10N2O2166.179-5.0759
10002-06-9nonenonenoneC10H8N3ClS237.7142.0874
1000-67-5nonenonehighC4H9O4S.Na153.177-10.412
1000018-44-9nonenonenoneC13H16N2O5280.279-2.3885
1000018-21-2nonenonenoneC17H25N3O6S399.467-41.344
100-51-6highhighhighC7H8O108.14-2.2456
100004-78-2nonenonenoneC16H11NO2249.268-1.5746