40819-78-1
METHYLLYCACONITINE PERCHLORATE
NameMETHYLLYCACONITINE PERCHLORATE
FormulaC37 H50 N2 O10 . Cl H O4
1Identification
【Name】
METHYLLYCACONITINE PERCHLORATE
【CAS】
【MDL】
MFCD00236488
【English Synonyms】
【Formula】
C37 H50 N2 O10 . Cl H O4
【MolWeight】
783.263
【Inchi】
InChI=1S/C37H50N2O10.ClHO4/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;2-1(3,4)5/h8-11,19,21-22,24-25,27-30,33,43-44H,7,12-18H2,1-6H3;(H,2,3,4,5)/t19-,21?,22+,24-,25-,27+,28-,29?,30+,33?,34-,35+,36?,37-;/m0./s1
【InChIKey】
InChIKey=ZSZKVKDMEVSTEU-KJEAEDRTSA-N
【SMILES】
CCN1C[C@@]2(CC[C@@H](C34C2[C@H]([C@](C31)([C@]5(C[C@@H](C6C[C@@H]4[C@@H]5[C@H]6OC)OC)O)O)OC)OC)COC(=O)c7ccccc7N8C(=O)C[C@@H](C8=O)C.OCl(=O)(=O)=O
【MOL File】
METHYLLYCACONITINE P….mol
2Chemical and Physical Properties
【Computed Properties】
H bond donor:2
H bond acceptor:12
XLogP3:0.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
METHYLLYCACONITINE PERCHLORATE.cml