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 |
|---|---|---|---|---|---|---|
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
2 Click to Load Molecule - (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
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