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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
1000018-59-6nonenonelowC10H15O2BrS279.197-14.078
100028-43-1nonenonenoneBr.C21H35N2315.523-2.5218
10001-30-6nonenonenoneC17H14O4282.294-0.8408
100021-46-3nonenonenoneC9H11NO2165.191-3.1955
10002-97-8nonenonenoneC18H30O2278.4340.24997
10003-73-3nonenonenoneHCl.C7H10N2122.17-2.0712
1000-05-1nonenonehighC8H26O3Si4282.635-83.299
100-54-9nonenonenoneC6H4N2104.112-6.0498
1000339-54-7nonenonenoneC9H7O2F3204.147-11.176
10001-52-2highhighnoneC11H10N6O3S306.3056.7202
10003-69-7nonenonenoneC10H14O8S4390.4770.2775
100031-76-3nonenonenoneC30H44NO8P577.652-46.719
100-97-0highhighhighC6H12N4140.1891.5849
1000068-25-6nonenonenoneC13H15NO4BF279.074-46.077
100-00-5nonenonenoneC6H4NO2Cl157.556-7.4592
100005-12-7nonenonelowC11H10NCl191.662.2675
1000017-93-5nonenonenoneC8H5N2O2Cl196.5932.9136
100-28-7highlowlowC7H4N2O3164.12-21.552
10003-67-5nonenonenoneC33H62O6554.849-22.973
1000-91-5nonenonehighC5H14OSi118.251-35.679
100-12-9nonenonenoneC8H9NO2151.164-7.7443
1000339-33-2nonenonenoneC10H11NClF199.6550.76
1000269-68-0nonenonenoneC14H24N4248.3730.99367
100-75-4highhighhighC5H10N2O114.147-0.86877
100-53-8nonehighhighC7H8S124.207-6.3177
100-50-5nonenonehighC7H10O110.155-9.6048
100012-49-5nonenonenoneC10H2O4Br4505.738-8.4981
10-31-2001nonenonenoneC21H28NO6P421.428-10.542
1000018-24-5nonenonenoneC12H18N4O3266.3-0.33651
100-92-5nonenonenoneC11H17N163.2631.1672
1000025-93-3nonenonenoneC20H17NO4335.358-1.6731
100004-79-3nonenonenoneC13H11NO2213.235-1.5864
100019-40-7nonenonenoneC14H15NO3245.277-1.947
1000-77-7highhighnoneHCl.C6H15NO6S2261.3181.5333
017257-81-7nonenonenoneC6H10O2114.1430.9106
100-52-7highhighhighC7H6O106.124-4.225
100021-81-6nonenonenoneH3O4P.C20H42N2O326.566-22.282
100033-28-1lownonehighC6H9N7179.186-2.3035
100016-58-8nonehighnoneC19H19NO5341.3621.8385
100-71-0nonenonenoneC7H9N107.155-2.2725
1000166-63-1nonehighnoneC20H23N8O2Br487.361-0.90793
1000339-29-6nonenonenoneC14H15N2OBr307.19-5.8756
1000120-98-8highnonehighC230H305N67O122P19S197158.06-20.81
100004-54-4nonehighnoneC4H8Te183.708-3.9699
100-67-4nonenonenoneK.C6H5O93.1047-2.2548
1000018-39-2highhighlowC13H20N2O2S268.381.9315
100-76-5nonenonehighC7H13N111.1873.5517
100-57-2highlowlowC6H6OHg294.703-2.3891
100009-23-2nonenonehighC17H22226.362-9.7346
100-22-1highhighnoneC10H16N2164.2510.40939
1000296-70-7nonenonenoneC19H27NO7S3477.6213.1322
1000198-80-0nonenonenoneC11H14NF179.237-0.04876
100005-68-3nonenonenoneC13H12O4232.234-4.9451
100004-93-1nonehighnoneC16H11NO2249.268-1.5746
100021-47-4nonenonenoneC13H17N5O6339.307-2.7249
1000-41-5nonenonelowC10H18O154.252-9.05
1000339-32-1nonenonenoneC11H14NF179.2370.6275
100-45-8nonenonehighC7H9N107.155-10.018
100-27-6lownonenoneC8H9NO3167.163-9.2735
1000018-48-3nonenonenoneC12H15NO4S269.321.5148