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(2R,4S)-ketoconazole

PropertiesImage
MNX_IDMNXM30890 Image of MNXM30890
referencechebi:48336
formulaC26H28Cl2N4O4
global charge0
mol weight531.44
InChIKeyXMAYWYJOQHXEEK-OZXSUGGESA-N
InChIInChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m0/s1
SMILESCC(=O)N1CCN(C2=CC=C(OC[C@H]3CO[C@](CN4C=CN=C4)(C4=C(Cl)C=C(Cl)C=C4)O3)C=C2)CC1
MNX internals
InChI (mnx)InChI=1/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m0/s1 Image of MNXM30890
SMILES (mnx)[CH3:1][C:19]([N:31]1[CH2:10][CH2:12][N:32]([C:21]2=[CH:4][CH:6]=[C:22]([O:34][CH2:15][C@H:23]3[CH2:16][O:35][C@:26]([CH2:17][N:30]4[CH:9]=[CH:8][N:29]=[CH:18]4)([C:24]4=[C:25]([Cl:28])[CH:14]=[C:20]([Cl:27])[CH:2]=[CH:7]4)[O:36]3)[CH:5]=[CH:3]2)[CH2:13][CH2:11]1)=[O:33]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)0
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:48336
chebi:48336
XMAYWYJOQHXEEK-OZXSUGGESA-N 		(2R,4S)-ketoconazole
(2R,4S)-1-acetyl-4-(4-{[2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine
1-acetyl-4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine

envipath:...80e7b1d8a7f6
envipathM:...80e7b1d8a7f6
XMAYWYJOQHXEEK-OZXSUGGESA-N 		compound 0061818