Catalog Number:
AG008Y43
Chemical Name:
METHYLLYCACONITINE CITRATE
CAS Number:
112825-05-5
Molecular Formula:
C43H58N2O17
Molecular Weight:
874.9238
MDL Number:
MFCD00153837
IUPAC Name:
[(1R,2R,3R,4S,5R,6S,8R,9R,10R,13S,16S,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate;2-hydroxypropane-1,2,3-tricarboxylic acid
InChI:
InChI=1S/C37H50N2O10.C6H8O7/c1-7-38-17-34(18-49-32(42)20-10-8-9-11-23(20)39-26(40)14-19(2)31(39)41)13-12-25(46-4)36-22-15-21-24(45-3)16-35(43,27(22)28(21)47-5)37(44,33(36)38)30(48-6)29(34)36;7-3(8)1-6(13,5(11)12)2-4(9)10/h8-11,19,21-22,24-25,27-30,33,43-44H,7,12-18H2,1-6H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t19-,21+,22+,24-,25-,27+,28-,29?,30-,33+,34-,35+,36+,37-;/m0./s1
InChI Key:
INBLZNJHDLEWPS-IRPACCRLSA-N
SMILES:
OC(=O)CC(C(=O)O)(CC(=O)O)O.CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]1[C@@](O)([C@H](C23)OC)[C@@]1([C@@H]2[C@H]4C[C@@H]([C@@H]2OC)[C@H](C1)OC)O)OC)COC(=O)c1ccccc1N1C(=O)C[C@@H](C1=O)C
