1-[[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-(thiophen-2-ylsulfonylamino)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-(1-naphthalenyl)urea

Properties Image MNX_ID MNXM341718 reference chebi:128830 formula C37H46N4O7S2 global charge 0 mol weight 722.93 InChIKey IELFLNMYHKZCGM-VAQOQGKESA-N InChI InChI=1S/C37H46N4O7S2/c1-25-22-41(26(2)24-42)36(43)31-21-29(39-50(45,46)35-16-10-20-49-35)17-18-33(31)48-27(3)11-7-8-19-47-34(25)23-40(4)37(44)38-32-15-9-13-28-12-5-6-14-30(28)32/h5-6,9-10,12-18,20-21,25-27,34,39,42H,7-8,11,19,22-24H2,1-4H3,(H,38,44)/t25-,26+,27-,34+/m0/s1 SMILES C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)NC2=CC=CC3=CC=CC=C32)OCCCC[C@H](C)OC2=C(C=C(NS(=O)(=O)C3=CC=CS3)C=C2)C1=O MNX internals InChI (mnx) InChI=1/C37H46N4O7S2/c1-25-22-41(26(2)24-42)36(43)31-21-29(39-50(45,46)35-16-10-20-49-35)17-18-33(31)48-27(3)11-7-8-19-47-34(25)23-40(4)37(44)38-32-15-9-13-28-12-5-6-14-30(28)32/h5-6,9-10,12-18,20-21,25-27,34,39,42H,7-8,11,19,22-24H2,1-4H3,(H,38,44)/t25-,26+,27-,34+/m0/s1 SMILES (mnx) [CH3:1][C@H:25]1[CH2:22][N:41]([C@H:26]([CH3:2])[CH2:24][OH:42])[C:36](=[O:43])[C:31]2=[CH:21][C:29]([NH:39][S:50]([C:35]3=[CH:16][CH:10]=[CH:20][S:49]3)(=[O:45])=[O:46])=[CH:17][CH:18]=[C:33]2[O:48][C@@H:27]([CH3:3])[CH2:11][CH2:7][CH2:8][CH2:19][O:47][C@@H:34]1[CH2:23][N:40]([CH3:4])[C:37](=[N:38][C:32]1=[CH:15][CH:9]=[CH:13][C:28]2=[CH:12][CH:5]=[CH:6][CH:14]=[C:30]21)[OH:44]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 0 in models (compartimentalized) 0