Chemical : (1r,3as,3br,5as,10as,10bs,12ar)-10a,12a-dimethyl-1-[(2r)-6-methylheptan-2-yl]-2,3,3a,3b,4,5,5a,6,10,10a,10b,11,12,12a-tetradecahydro-1h-cyclopenta[7,8]phenanthro[2,3-d][1,3]thiazol-8-amine
Casrn : 72029-36-8 |
MolName : (1r,3as,3br,5as,10as,10bs,12ar)-10a,12a-dimethyl-1-[(2r)-6-methylheptan-2-yl]-2,3,3a,3b,4,5,5a,6,10,10a,10b,11,12,12a-tetradecahydro-1h-cyclopenta[7,8]phenanthro[2,3-d][1,3]thiazol-8-amine |
MolecularFormula : C28H46N2S |
Smiles : CC(C)CCC[C@@H](C)[C@@H](CC1)[C@@](C)(CC2)[C@@H]1[C@H](CC1)[C@H]2[C@@](C)(C2)[C@@H]1Cc1c2sc(N)n1 |
InChI : InChI=1S/C28H46N2S/c1-17(2)7-6-8-18(3)21-11-12-22-20-10-9-19-15-24-25(31-26(29)30-24)16-28(19,5)23(20)13-14-27(21,22)4/h17-23H,6-16H2,1-5H3,(H2,29,30)/t18-,19-,20-,21+,22+,23+,27-,28+/m1/s1 |
InChIK : LTSUMDUBQDQHJC-QHEVMWAUSA-N |
CanonicalSyTyLFy : fb8da26c94fb43f8 |
TotalMolweight : 442.753 |
Molweight : 442.753 |
MonoisotopicMass : 442.338168 |
CLogP : 7.9877 |
CLogS : -7.403 |
H Acceptors : 2 |
H Donors : 1 |
TotalSurfaceArea : 343.46 |
Relative PSA : 0.13568 |
PolarSurfaceArea : 67.15 |
Druglikeness : -0.64987 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : low |
Irritant : none |
Nasty Functions : |
Shape Index : 0.54839 |
Molecula Flexibility : 0.25644 |
Molecular Complexity : 0.94303 |
Fragments : 1 |
Non HAtoms : 31 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
StereoCenters : 8 |
Rotatable Bond : 5 |
Rings Closures : 5 |
Small Rings : 5 |
Aromatic Rings : 1 |
Aromatic Atoms : 5 |
Sp3Atoms : 25 |
Symmetricatoms : 1 |
Aromatic Nitrogens : 1 |
BasicNitrogens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
2 Click to Load Molecule - (1r,3as,3br,5as,10as,10bs,12ar)-10a,12a-dimethyl-1-[(2r)-6-methylheptan-2-yl]-2,3,3a,3b,4,5,5a,6,10,10a,10b,11,12,12a-tetradecahydro-1h-cyclopenta[7,8]phenanthro[2,3-d][1,3]thiazol-8-amine
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