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LSM-17728

PropertiesImage
MNX_IDMNXM529063 Image of MNXM529063
referencechebi:106369
formulaC31H36N4O5
global charge0
mol weight544.652
InChIKeyYCWRHWKUOUGHRQ-RXYILKCJSA-N
InChIInChI=1S/C31H36N4O5/c1-21-18-35(22(2)20-36)30(37)27-15-24(14-13-23-9-6-5-7-10-23)17-32-29(27)40-28(21)19-34(3)31(38)33-25-11-8-12-26(16-25)39-4/h5-17,21-22,28,36H,18-20H2,1-4H3,(H,33,38)/t21-,22-,28+/m0/s1
SMILESCOC1=CC=CC(NC(=O)N(C)C[C@H]2OC3=NC=C(C=CC4=CC=CC=C4)C=C3C(=O)N([C@@H](C)CO)C[C@@H]2C)=C1
MNX internals
InChI (mnx)InChI=1/C31H36N4O5/c1-21-18-35(22(2)20-36)30(37)27-15-24(14-13-23-9-6-5-7-10-23)17-32-29(27)40-28(21)19-34(3)31(38)33-25-11-8-12-26(16-25)39-4/h5-17,21-22,28,36H,18-20H2,1-4H3,(H,33,38)/b14-13?/t21-,22-,28+/m0/s1 Image of MNXM529063
SMILES (mnx)[CH3:1][C@H:21]1[CH2:18][N:35]([C@@H:22]([CH3:2])[CH2:20][OH:36])[C:30](=[O:37])[C:27]2=[C:29]([N:32]=[CH:17][C:24]([CH:14]=[CH:13][C:23]3=[CH:9][CH:6]=[CH:5][CH:7]=[CH:10]3)=[CH:15]2)[O:40][C@@H:28]1[CH2:19][N:34]([CH3:3])[C:31](=[N:33][C:25]1=[CH:16][C:26]([O:39][CH3:4])=[CH:12][CH:8]=[CH:11]1)[OH:38]
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:106369
chebi:106369
YCWRHWKUOUGHRQ-RXYILKCJSA-N 		LSM-17728