1-[(3S,9S,10S)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea

Properties Image MNX_ID MNXM340270 reference chebi:104665 formula C30H50N4O5 global charge 0 mol weight 546.753 InChIKey NMRMJZSCUHLPQY-KKQCDPINSA-N InChI InChI=1S/C30H50N4O5/c1-20(2)31-30(37)32-25-12-13-27-26(15-25)29(36)34(22(4)19-35)16-21(3)28(18-33(6)17-24-10-11-24)38-14-8-7-9-23(5)39-27/h12-13,15,20-24,28,35H,7-11,14,16-19H2,1-6H3,(H2,31,32,37)/t21-,22-,23-,28+/m0/s1 SMILES CC(C)NC(=O)NC1=CC2=C(C=C1)O[C@@H](C)CCCCO[C@H](CN(C)CC1CC1)[C@@H](C)CN([C@@H](C)CO)C2=O MNX internals InChI (mnx) InChI=1/C30H50N4O5/c1-20(2)31-30(37)32-25-12-13-27-26(15-25)29(36)34(22(4)19-35)16-21(3)28(18-33(6)17-24-10-11-24)38-14-8-7-9-23(5)39-27/h12-13,15,20-24,28,35H,7-11,14,16-19H2,1-6H3,(H2,31,32,37)/t21-,22-,23-,28+/m0/s1 SMILES (mnx) [CH3:1][CH:20]([CH3:2])[N:31]=[C:30]([NH:32][C:25]1=[CH:12][CH:13]=[C:27]2[C:26](=[CH:15]1)[C:29](=[O:36])[N:34]([C@@H:22]([CH3:4])[CH2:19][OH:35])[CH2:16][C@H:21]([CH3:3])[C@@H:28]([CH2:18][N:33]([CH3:6])[CH2:17][CH:24]1[CH2:10][CH2:11]1)[O:38][CH2:14][CH2:8][CH2:7][CH2:9][C@H:23]([CH3:5])[O:39]2)[OH:37]

Parent-child relations graph

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