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1000010 11 6 | Cheminformatics

Chemical : (6aR,11aR,11bS)-4,4,6a,7,11b-Pentamethyl-2,3,4,4a,5,6,6a,11,11a,11b-decahydro-1H-benzo[a]fluoren-9-yl L-lysinate

Casrn : 1000010-11-6

MolName : (6aR,11aR,11bS)-4,4,6a,7,11b-Pentamethyl-2,3,4,4a,5,6,6a,11,11a,11b-decahydro-1H-benzo[a]fluoren-9-yl L-lysinate

MolecularFormula : C28H44N2O2

Smiles : C[C@@](CC1)([C@H](Cc2c3)[C@]4(C)C1C(C)(C)CCC4)c2c(C)cc3OC([C@H](CCCCN)N)=O

InChI : InChI=1S/C28H44N2O2/c1-18-15-20(32-25(31)21(30)9-6-7-14-29)16-19-17-23-27(4)12-8-11-26(2,3)22(27)10-13- 28(23,5)24(18)19/h15-16,21-23H,6-14,17,29-30H2,1-5H3/t21-,22?,23-,27-,28+/m0/s1

InChIK : FETXNEPHJSHBDW-VTBWSLPBSA-N

CanonicalSyTyLFy : 2dca789b8f4cf27a

TotalMolweight : 440.669

Molweight : 440.669

MonoisotopicMass : 440.340278

CLogP : 4.8513

CLogS : -6.311

H Acceptors : 4

H Donors : 2

TotalSurfaceArea : 345.18

Relative PSA : 0.15522

PolarSurfaceArea : 78.34

Druglikeness : -21.689

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.53125

Molecula Flexibility : 0.35915

Molecular Complexity : 0.93648

Fragments : 1

Non HAtoms : 32

NonCHAtoms : 4

Electronegative Atoms : 4

StereoCenters : 5

Rotatable Bond : 7

Rings Closures : 4

Small Rings : 4

Aromatic Rings : 1

Aromatic Atoms : 6

Sp3Atoms : 24

Symmetricatoms : 1

Amines : 2

AlkylAmines : 2

BasicNitrogens : 2

StereoCon : unknown chirality

CAS Number Mutagenic Tumorigenic Irritant Molecule Formula Mol Weight Druglikeness
1000018-56-3nonenonenoneC7H4N3O2Br242.032-0.39052
1000166-63-1nonehighnoneC20H23N8O2Br487.361-0.90793
100020-34-6nonenonenoneC13H18S2238.418-0.23079
1000339-54-7nonenonenoneC9H7O2F3204.147-11.176
1000339-29-6nonenonenoneC14H15N2OBr307.19-5.8756
100032-79-9nonehighnoneC6H6N3O2Br.HCl232.037-11.653
100001-06-7nonenonenoneI.C20H28NO298.448-2.3411
1000-23-3highhighlowC4H6O4Cl2Sn307.704-8.6766
100-48-1nonenonenoneC6H4N2104.112-6.0498
100-17-4nonenonenoneC7H7NO3153.137-7.2945
1000120-98-8highnonehighC230H305N67O122P19S197158.06-20.81
100-05-0nonenonenoneCl.C6H4N3O2150.117-9.1371
100-64-1highhighnoneC6H11NO113.159-6.4182
100008-36-4nonenonenoneC17H22O2258.36-5.6379
100009-23-2nonenonehighC17H22226.362-9.7346
100022-13-7nonenonenoneHCl.C20H21NO4339.392.3133
1000018-50-7nonenonenoneC13H16N2O4264.28-7.3568
100-47-0highnonehighC7H5N103.124-6.0498
100-96-9highnonenoneC7H10N2O138.169-1.7412
100004-54-4nonehighnoneC4H8Te183.708-3.9699
100-00-5nonenonenoneC6H4NO2Cl157.556-7.4592
100-67-4nonenonenoneK.C6H5O93.1047-2.2548
10001-30-6nonenonenoneC17H14O4282.294-0.8408
1000-36-8nonenonenoneC11H25O3P236.29-27.011
100-25-4nonenonenoneC6H4N2O4168.108-7.74
100-13-0nonenonelowC8H7NO2149.149-10.212
1000018-59-6nonenonelowC10H15O2BrS279.197-14.078
100-91-4nonenonehighC17H25NO3291.393.3475
100-46-9nonenonenoneC7H9N107.155-2.0712
100007-57-6nonenonenoneC72H113N19O24S61821.19-13.821
100-55-0nonenonenoneC6H7NO109.128-1.9045
100028-43-1nonenonenoneBr.C21H35N2315.523-2.5218
100021-47-4nonenonenoneC13H17N5O6339.307-2.7249
100027-90-5highhighnoneC20H26N2Cl2.HCl.HCl365.3464.1664
1000304-40-4nonenonenoneC11H17NO179.2622.2651
1000-86-8nonenonenoneC7H1296.1723-10.397
100-53-8nonehighhighC7H8S124.207-6.3177
1000018-26-7nonenonenoneC16H23NO3277.363-15.052
1000198-80-0nonenonenoneC11H14NF179.237-0.04876
100-26-5nonenonenoneC7H5NO4167.12-1.5746
1000018-48-3nonenonenoneC12H15NO4S269.321.5148
100-20-9highnonelowC8H4O2Cl2203.024-10.706
100008-90-0nonenonenoneC12H11N3O3245.237-1.9187
1000-91-5nonenonehighC5H14OSi118.251-35.679
10003-94-8nonenonenoneC9H16N2O18P4564.118-31.509
100031-76-3nonenonenoneC30H44NO8P577.652-46.719
1000058-38-7nonenonenoneC11H12N2O2204.228-4.6529
100005-79-6nonenonenoneC12H9NS199.276-2.6106
100005-44-5highnonelowC7H5O2ClS188.634-11.771
100019-64-5nonenonenoneC9H10N2O7FP308.157-34.083
10-18-2004nonenonenoneC6H8OS2160.261-3.1913
1000-63-1nonenonehighC8H18O130.23-19.78
1000-28-8nonenonenoneC6H3OF11300.067-44.343
1000296-70-7nonenonenoneC19H27NO7S3477.6213.1322
100-01-6nonenonenoneC6H6N2O2138.126-7.2389
1000010-11-6nonenonenoneC28H44N2O2440.669-21.689
100003-85-8highhighnoneC13H8N2OCl2S311.1921.0858
100031-92-3nonenonehighC10H30OSi4278.691-53.619
100-81-2nonenonenoneC8H11N121.182-2.1005
1000269-65-7nonenonenoneC12H19N3205.3040.25629