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ent-diltiazem

PropertiesImage
MNX_IDMNXM155731 Image of MNXM155731
referencechebi:82813
formulaC22H26N2O4S
global charge0
mol weight414.527
InChIKeyHSUGRBWQSSZJOP-LEWJYISDSA-N
InChIInChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3/t20-,21+/m0/s1
SMILESCOC1=CC=C([C@H]2SC3=CC=CC=C3N(CCN(C)C)C(=O)[C@H]2OC(C)=O)C=C1
MNX internals
InChI (mnx)InChI=1/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3/t20-,21+/m0/s1 Image of MNXM155731
SMILES (mnx)[CH3:1][C:15](=[O:25])[O:28][C@H:20]1[C@@H:21]([C:16]2=[CH:10][CH:12]=[C:17]([O:27][CH3:4])[CH:11]=[CH:9]2)[S:29][C:19]2=[CH:8][CH:6]=[CH:5][CH:7]=[C:18]2[N:24]([CH2:14][CH2:13][N:23]([CH3:2])[CH3:3])[C:22]1=[O:26]
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:82813
chebi:82813
HSUGRBWQSSZJOP-LEWJYISDSA-N 		ent-diltiazem
(-)-cis-diltiazem
(2R,3R)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl acetate
L-cis-diltiazem
l-cis-diltiazem

CHEBI:82816
chebi:82816
HSUGRBWQSSZJOP-LEWJYISDSA-O 		ent-diltiazem(1+)
2-[(2R,3R)-3-acetoxy-2-(4-methoxyphenyl)-4-oxo-3,4-dihydro-1,5-benzothiazepin-5(2H)-yl]-N,N-dimethylethanaminium