N-chloromethyl-brucine   Click here for help

GtoPdb Ligand ID: 344

Abbreviated name: CMB
Synonyms: N-chloromethylbrucine
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 0
Rotatable bonds 3
Topological polar surface area 48
Molecular weight 443.17
XLogP 0.34
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COc1cc2c(cc1OC)N1C3C42CC[N+]2(C4CC4C3C(CC1=O)OCC=C4C2)CCl
Isomeric SMILES COc1cc2c(cc1OC)N1[C@@H]3[C@@]42CC[N+]2([C@H]4C[C@@H]4[C@H]3[C@H](CC1=O)OCC=C4C2)CCl
InChI InChI=1S/C24H28ClN2O4/c1-29-17-8-15-16(9-18(17)30-2)26-21(28)10-19-22-14-7-20-24(15,23(22)26)4-5-27(20,12-25)11-13(14)3-6-31-19/h3,8-9,14,19-20,22-23H,4-7,10-12H2,1-2H3/q+1/t14-,19-,20-,22-,23-,24+,27?/m0/s1
InChI Key GCEPQLWZBVGLQN-CQIPDZJVSA-N
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Compound class Natural product or derivative
IUPAC Name Click here for help
(1S,11S,18S,20R,21R,22S)-17-(chloromethyl)-4,5-dimethoxy-9-oxo-12-oxa-8,17-diazaheptacyclo[15.5.2.0^{1,18}.0^{2,7}.0^{8,22}.0^{11,21}.0^{15,20}]tetracosa-2(7),3,5,14-tetraen-17-ium
Synonyms Click here for help
N-chloromethylbrucine
Database Links Click here for help
ChEMBL Ligand CHEMBL139677
GtoPdb PubChem SID 135652706
PubChem CID 44358908
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