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

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
100-33-4nonenonenoneC19H24N4O2340.426-7.2784
1000269-67-9nonenonenoneC13H22N4234.3460.99367
1000-68-6nonenonenoneC3H9NO3S2171.24-3.0843
1000166-63-1nonehighnoneC20H23N8O2Br487.361-0.90793
100010-00-2nonenonenoneC20H23NO5357.405-3.7157
1000018-26-7nonenonenoneC16H23NO3277.363-15.052
100-09-4nonenonenoneC8H8O3152.149-1.597
1000018-52-9nonenonenoneC11H12N2O2S2268.361.3179
10-31-2001nonenonenoneC21H28NO6P421.428-10.542
1000339-30-9nonenonenoneC8H10N3Cl183.6412.1
1000269-71-5nonenonehighC12H18N2O2222.287-10.925
100-18-5nonenonenoneC12H18162.275-2.5088
1000339-25-2nonenonenoneC14H8N2OBrF319.133-1.9975
1000058-38-7nonenonenoneC11H12N2O2204.228-4.6529
1000-05-1nonenonehighC8H26O3Si4282.635-83.299
100-20-9highnonelowC8H4O2Cl2203.024-10.706
1000018-40-5lowhighnoneC11H16N2O2S240.3261.4856
10001-51-1nonenonenoneC9H18N2O170.2555.9677
1000-83-5lowhighhighC2H6N2OS106.149-2.264
1000-23-3highhighlowC4H6O4Cl2Sn307.704-8.6766
1000-63-1nonenonehighC8H18O130.23-19.78
1000018-58-5nonenonenoneC6H4NBr2Cl285.366-3.6
100003-85-8highhighnoneC13H8N2OCl2S311.1921.0858
100-16-3lowhighnoneC6H7N3O2153.141-9.8627
100007-40-7nonenonenoneC31H42N4O7582.695-0.42167
100004-95-3nonenonenoneC13H11NO3229.234-1.3547
100-34-5nonenonenoneCl.C6H5N2105.12-4.365
100-26-5nonenonenoneC7H5NO4167.12-1.5746
10003-94-8nonenonenoneC9H16N2O18P4564.118-31.509
1000025-93-3nonenonenoneC20H17NO4335.358-1.6731
100-87-8nonenonenoneC7H8O3S172.204-10.732
1000339-27-4nonenonenoneC14H8N3O3Br346.14-5.8142
100005-44-5highnonelowC7H5O2ClS188.634-11.771
1000289-40-6nonenonenoneC7H4N2Br2S307.997-2.2608
1000-43-7highhighhighC8H18Cl2Si213.223-31.848
1000068-65-4nonenonenoneC13H15NO4BF279.074-46.077
100020-83-5nonenonelowC7H11O3B153.972-20.814
1000339-45-6nonenonehighC8H14O2F2180.193-28.199
1000018-10-9nonenonenoneC7H8N2OBr2295.962-5.2121
100004-80-6nonenonenoneC13H11NO3229.234-1.3547
100021-81-6nonenonenoneH3O4P.C20H42N2O326.566-22.282
1000068-24-5nonenonelowC13H15NO4BCl295.529-44.638
100028-43-1nonenonenoneBr.C21H35N2315.523-2.5218
100016-73-7highhighhighC6H5OCl.C10H16O.CH2O152.236-3.7075
100009-01-6nonenonenoneC15H13N3O3283.286-2.3895
1000018-50-7nonenonenoneC13H16N2O4264.28-7.3568
1000-87-9nonenonenoneC7H1296.1723-2.6557
100-83-4highnonelowC7H6O2122.123-4.1407
100-96-9highnonenoneC7H10N2O138.169-1.7412
100-15-2nonehighnoneC7H8N2O2152.153-5.7806
1000339-13-8lownonelowC7H10NO4ClS239.678-21.883
017257-81-7nonenonenoneC6H10O2114.1430.9106
100-61-8highnonenoneC7H9N107.155-0.23765
1000018-06-3nonenonenoneC8H8N3Br226.0770.34749
1000339-24-1nonenonenoneC7H4NOF137.113-7.3916
100007-67-8highnonelowC5H7OClF2156.559-12.702
100-55-0nonenonenoneC6H7NO109.128-1.9045
1000-77-7highhighnoneHCl.C6H15NO6S2261.3181.5333
100033-59-8nonenonenoneC8H16N2140.2290.9406
100-65-2highnonenoneC6H7NO109.128-1.548