N-benzyl brucine   Click here for help

GtoPdb Ligand ID: 332

Synonyms: BNO
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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 4
Topological polar surface area 48
Molecular weight 485.24
XLogP 1.65
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)Cc1ccccc1
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)Cc1ccccc1
InChI InChI=1S/C30H33N2O4/c1-34-23-13-21-22(14-24(23)35-2)31-27(33)15-25-28-20-12-26-30(21,29(28)31)9-10-32(26,17-19(20)8-11-36-25)16-18-6-4-3-5-7-18/h3-8,13-14,20,25-26,28-29H,9-12,15-17H2,1-2H3/q+1/t20-,25-,26-,28-,29-,30+,32?/m0/s1
InChI Key XFMQETLKDRNYRE-QIBSSCBHSA-N
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Compound class Natural product or derivative
IUPAC Name Click here for help
(1S,11S,18S,20R,21R,22S)-17-benzyl-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
BNO
Database Links Click here for help
CAS Registry No. 206535-74-2 (source: Scifinder)
ChEMBL Ligand CHEMBL343796
GtoPdb PubChem SID 135652694
PubChem CID 44358893
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