lithocholylcholine   Click here for help

GtoPdb Ligand ID: 326

Compound class: Synthetic organic
Comment: We do not specify any chiral centres in the image of this molecule. ChemSpider ID: 21376328 is an example with stereo chemistry included.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 40.46
Molecular weight 448.42
XLogP 8.64
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES OC(C[N+](C)(C)C)CCCC(C1CCC2C1(C)CCC1C2CCC2C1(C)CCC(C2)O)C
Isomeric SMILES OC(C[N+](C)(C)C)CCCC(C1CCC2C1(C)CCC1C2CCC2C1(C)CCC(C2)O)C
InChI InChI=1S/C29H54NO2/c1-20(8-7-9-23(32)19-30(4,5)6)25-12-13-26-24-11-10-21-18-22(31)14-16-28(21,2)27(24)15-17-29(25,26)3/h20-27,31-32H,7-19H2,1-6H3/q+1
InChI Key KWEWGNPMETZMTR-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
[2-hydroxy-6-(3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)heptyl]-trimethylazanium
Database Links Click here for help
GtoPdb PubChem SID 135650527
PubChem CID 22991950
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