SC-435   Click here for help

GtoPdb Ligand ID: 6530

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 15
Topological polar surface area 93.68
Molecular weight 643.38
XLogP 5.89
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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Canonical SMILES CCCCC1(CCCC)CS(=O)(=O)c2c(C(C1O)c1ccc(cc1)OCCCC[N+]13CCN(CC1)CC3)cc(c(c2)OC)OC
Isomeric SMILES CCCCC1(CCCC)CS(=O)(=O)c2c([C@H]([C@H]1O)c1ccc(cc1)OCCCC[N+]13CCN(CC1)CC3)cc(c(c2)OC)OC
InChI InChI=1S/C36H55N2O6S/c1-5-7-15-36(16-8-6-2)27-45(40,41)33-26-32(43-4)31(42-3)25-30(33)34(35(36)39)28-11-13-29(14-12-28)44-24-10-9-20-38-21-17-37(18-22-38)19-23-38/h11-14,25-26,34-35,39H,5-10,15-24,27H2,1-4H3/q+1/t34-,35-/m1/s1
InChI Key PHAUFFBQHZENJE-VSJLXWSYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(4R,5R)-5-[4-[4-(1-aza-4-azoniabicyclo[2.2.2]octan-4-yl)butoxy]phenyl]-3,3-dibutyl-7,8-dimethoxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
Database Links Click here for help
CAS Registry No. 289037-66-7 (source: Scifinder)
GtoPdb PubChem SID 178103144
PubChem CID 73755225
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