Chemical : (2-{1-Hydroxy-2-[3-hydroxy-5-(hydroxymethyl)-1,2,4a-trimethyl-4-oxo-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl]ethyl}oxiran-2-yl)(oxo)acetaldehyde
Casrn : 143200-52-6 |
MolName : (2-{1-Hydroxy-2-[3-hydroxy-5-(hydroxymethyl)-1,2,4a-trimethyl-4-oxo-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl]ethyl}oxiran-2-yl)(oxo)acetaldehyde |
MolecularFormula : C20H28O7 |
Smiles : CC(C1O)C(C)(CC(C2(C(C=O)=O)OC2)O)C(CCC=C2CO)C2(C)C1=O |
InChI : InChI=1S/C20H28O7/c1-11-16(25)17(26)19(3)12(8-21)5-4-6-13(19)18(11,2)7-14(23)20(10-27-20)15(24)9-22/h5,9,11,13-14,16,21,23,25H,4,6-8,10H2,1-3H3 |
InChIK : MLIJBZORKJUODY-UHFFFAOYSA-N |
CanonicalSyTyLFy : 8bd2ed783a70df5e |
TotalMolweight : 380.435 |
Molweight : 380.435 |
MonoisotopicMass : 380.183505 |
CLogP : -0.4825 |
CLogS : -2.137 |
H Acceptors : 7 |
H Donors : 3 |
TotalSurfaceArea : 276.26 |
Relative PSA : 0.34775 |
PolarSurfaceArea : 124.43 |
Druglikeness : -2.5904 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : oxiran/aziridine |
Shape Index : 0.44444 |
Molecula Flexibility : 0.60194 |
Molecular Complexity : 0.93277 |
Fragments : 1 |
Non HAtoms : 27 |
NonCHAtoms : 7 |
Electronegative Atoms : 7 |
StereoCenters : 7 |
Rotatable Bond : 6 |
Rings Closures : 3 |
Small Rings : 3 |
Sp3Atoms : 19 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
2 Click to Load Molecule - (2-{1-Hydroxy-2-[3-hydroxy-5-(hydroxymethyl)-1,2,4a-trimethyl-4-oxo-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl]ethyl}oxiran-2-yl)(oxo)acetaldehyde
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