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LSM-13786

PropertiesImage
MNX_IDMNXM528711 Image of MNXM528711
referencechebi:102435
formulaC30H35N3O5S2
global charge0
mol weight581.76
InChIKeyXFTZCOPLMXQWPM-NOMHHCBYSA-N
InChIInChI=1S/C30H35N3O5S2/c1-20-15-33(21(2)17-34)30(35)29-28(25-11-7-8-12-26(25)32(29)4)24-10-6-5-9-22(24)18-38-27(20)16-31(3)40(36,37)23-13-14-39-19-23/h5-14,19-21,27,34H,15-18H2,1-4H3/t20-,21-,27+/m0/s1
SMILESC[C@H]1CN([C@@H](C)CO)C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)S(=O)(=O)C1=CSC=C1)C1=CC=CC=C1N2C
MNX internals
InChI (mnx)InChI=1/C30H35N3O5S2/c1-20-15-33(21(2)17-34)30(35)29-28(25-11-7-8-12-26(25)32(29)4)24-10-6-5-9-22(24)18-38-27(20)16-31(3)40(36,37)23-13-14-39-19-23/h5-14,19-21,27,34H,15-18H2,1-4H3/t20-,21-,27+/m0/s1 Image of MNXM528711
SMILES (mnx)[CH3:1][C@H:20]1[CH2:15][N:33]([C@@H:21]([CH3:2])[CH2:17][OH:34])[C:30](=[O:35])[C:29]2=[C:28]([C:24]3=[CH:10][CH:6]=[CH:5][CH:9]=[C:22]3[CH2:18][O:38][C@@H:27]1[CH2:16][N:31]([CH3:3])[S:40]([C:23]1=[CH:19][S:39][CH:14]=[CH:13]1)(=[O:36])=[O:37])[C:25]1=[CH:11][CH:7]=[CH:8][CH:12]=[C:26]1[N:32]2[CH3:4]
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:102435
chebi:102435
XFTZCOPLMXQWPM-NOMHHCBYSA-N 		LSM-13786