methyllycaconitine   

GtoPdb Ligand ID: 4005

2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 12
Hydrogen bond donors 2
Rotatable bonds 10
Topological polar surface area 144.3
Molecular weight 682.35
XLogP 1.25
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES CCN1CC2(CCC(C34C1C(O)(C(C23)OC)C1(C2C4CC(C2OC)C(C1)OC)O)OC)COC(=O)c1ccccc1N1C(=O)CC(C1=O)C
Isomeric SMILES CCN1C[C@@]2(CC[C@@H]([C@]34[C@H]1[C@](O)([C@H]([C@H]23)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
InChI InChI=1S/C37H50N2O10/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/h8-11,19,21-22,24-25,27-30,33,43-44H,7,12-18H2,1-6H3/t19-,21+,22+,24-,25-,27+,28-,29+,30-,33-,34-,35+,36-,37+/m0/s1
InChI Key XLTANAWLDBYGFU-VTLKBQQISA-N
Classification
Compound class Natural product or derivative
IUPAC Name
[(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecan-13-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate
Database Links
CAS Registry No. 21019-30-7 (source: Scifinder)
GtoPdb PubChem SID 178100831
PubChem CID 5288811
RCSB PDB Ligand MLK
Search Google for chemical match using the InChIKey XLTANAWLDBYGFU-VTLKBQQISA-N
Search Google for chemicals with the same backbone XLTANAWLDBYGFU
Search UniChem for chemical match using the InChIKey XLTANAWLDBYGFU-VTLKBQQISA-N
Search UniChem for chemicals with the same backbone XLTANAWLDBYGFU
Wikipedia Methyllycaconitine