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 |
|---|---|---|---|---|---|---|
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
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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