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 |
---|---|---|---|---|---|---|
100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
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