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LSM-23031

PropertiesImage
MNX_IDMNXM529212 Image of MNXM529212
referencechebi:111617
formulaC27H37N3O5S
global charge0
mol weight515.676
InChIKeyWCCXVJAFWRLDGB-OHUGHZGNSA-N
InChIInChI=1S/C27H37N3O5S/c1-18-8-12-22(13-9-18)36(33,34)28-24-7-5-6-23-26(24)35-25(16-29(4)15-21-10-11-21)19(2)14-30(27(23)32)20(3)17-31/h5-9,12-13,19-21,25,28,31H,10-11,14-17H2,1-4H3/t19-,20+,25-/m1/s1
SMILESCC1=CC=C(S(=O)(=O)NC2=CC=CC3=C2O[C@H](CN(C)CC2CC2)[C@H](C)CN([C@@H](C)CO)C3=O)C=C1
MNX internals
InChI (mnx)InChI=1/C27H37N3O5S/c1-18-8-12-22(13-9-18)36(33,34)28-24-7-5-6-23-26(24)35-25(16-29(4)15-21-10-11-21)19(2)14-30(27(23)32)20(3)17-31/h5-9,12-13,19-21,25,28,31H,10-11,14-17H2,1-4H3/t19-,20+,25-/m1/s1 Image of MNXM529212
SMILES (mnx)[CH3:1][C:18]1=[CH:9][CH:13]=[C:22]([S:36]([NH:28][C:24]2=[CH:7][CH:5]=[CH:6][C:23]3=[C:26]2[O:35][C@H:25]([CH2:16][N:29]([CH3:4])[CH2:15][CH:21]2[CH2:10][CH2:11]2)[C@H:19]([CH3:2])[CH2:14][N:30]([C@@H:20]([CH3:3])[CH2:17][OH:31])[C:27]3=[O:32])(=[O:33])=[O:34])[CH:12]=[CH:8]1
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:111617
chebi:111617
WCCXVJAFWRLDGB-OHUGHZGNSA-N 		LSM-23031