Chemryt - We contribute to the Chemicals, Pharmaceutical & Biotech industry using information technology

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
100-32-3nonenonenoneC12H8N2O4S2308.338-7.3436
100027-27-8nonenonenoneCH3I.C20H24N2292.4253.4994
100-13-0nonenonelowC8H7NO2149.149-10.212
100-40-3nonenonehighC8H12108.183-9.1684
1000339-55-8nonenonenoneC9H7O2F3204.147-12.197
1000-70-0nonelowhighC7H18N2Si2186.406-43.673
100028-43-1nonenonenoneBr.C21H35N2315.523-2.5218
100-83-4highnonelowC7H6O2122.123-4.1407
1000018-26-7nonenonenoneC16H23NO3277.363-15.052
017257-81-7nonenonenoneC6H10O2114.1430.9106
10-18-2004nonenonenoneC6H8OS2160.261-3.1913
100007-67-8highnonelowC5H7OClF2156.559-12.702
1000-05-1nonenonehighC8H26O3Si4282.635-83.299
1000339-34-3nonenonenoneC11H12N3OBr282.14-5.9074
10003-73-3nonenonenoneHCl.C7H10N2122.17-2.0712
1000018-51-8nonenonenoneC10H10N2O2S2254.3331.3137
100-15-2nonehighnoneC7H8N2O2152.153-5.7806
1000025-59-1nonenonenoneC14H11O3Cl262.691-1.449
1000296-71-8nonenonehighC19H27NO8S3493.62-2.9952
1000-40-4highnonelowC10H24S2Sn327.143-7.0269
100009-23-2nonenonehighC17H22226.362-9.7346
100-93-6highhighhighC19H18N2O2S338.43-12.848
100033-28-1lownonehighC6H9N7179.186-2.3035
100021-79-2nonehighhighC16H32O2.C2H8N2256.428-25.216
10002-06-9nonenonenoneC10H8N3ClS237.7142.0874
1000-36-8nonenonenoneC11H25O3P236.29-27.011
100018-96-0highhighnoneC20H39O2I438.428-31.232
10003-67-5nonenonenoneC33H62O6554.849-22.973
10001-08-8nonenonehighC11H22N2O198.309-3.1037
100004-81-7nonenonenoneC13H11NO3229.234-1.3547
1000-68-6nonenonenoneC3H9NO3S2171.24-3.0843
100-65-2highnonenoneC6H7NO109.128-1.548
100-81-2nonenonenoneC8H11N121.182-2.1005
100017-22-9highhighhighC5H8O2100.117-8.1063
1000018-58-5nonenonenoneC6H4NBr2Cl285.366-3.6
1000339-29-6nonenonenoneC14H15N2OBr307.19-5.8756
100-22-1highhighnoneC10H16N2164.2510.40939
100-17-4nonenonenoneC7H7NO3153.137-7.2945
1000-41-5nonenonelowC10H18O154.252-9.05
100-39-0highhighnoneC7H7Br171.037-7.8241
100-11-8lowhighnoneC7H6NO2Br216.034-13.162
100-58-3nonenonenoneBr.C6H5Mg101.411-2.3575
100005-12-7nonenonelowC11H10NCl191.662.2675
100001-06-7nonenonenoneI.C20H28NO298.448-2.3411
100021-84-9highhighhighH3O4P.C18H36O2.C2H8N2284.482-25.216
100008-36-4nonenonenoneC17H22O2258.36-5.6379
1000296-70-7nonenonenoneC19H27NO7S3477.6213.1322
1000-56-2nonenonenoneC3H7O4S.Na139.151-6.9141
100-89-0nonenonelowC18H36O6B2370.1-16.157
100-50-5nonenonehighC7H10O110.155-9.6048
1000339-51-4nonenonenoneC7H4NO4F185.11-8.2861
10001-52-2highhighnoneC11H10N6O3S306.3056.7202
100-02-7nonenonenoneC6H5NO3139.11-7.5665
100-25-4nonenonenoneC6H4N2O4168.108-7.74
100031-88-7nonenonehighC10H30O3Si4310.689-53.619
100-07-2highhighlowC8H7O2Cl170.595-10.49
1000-67-5nonenonehighC4H9O4S.Na153.177-10.412
100010-21-7nonenonenoneC14H21NO219.327-4.2999
100-92-5nonenonenoneC11H17N163.2631.1672
100-75-4highhighhighC5H10N2O114.147-0.86877