Trodusquemine
[(3R,6R)-6-[(3S,5R,7R,8R,9S,10S,13R,14S,17R)-3-[3-[4-(3-aminopropylamino)butylamino]propylamino]-7-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]-2-methylheptan-3-yl] hydrogen sulfate
Molecular Identity
Trodusquemine
[(3R,6R)-6-[(3S,5R,7R,8R,9S,10S,13R,14S,17R)-3-[3-[4-(3-aminopropylamino)butylamino]propylamino]-7-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]-2-methylheptan-3-yl] hydrogen sulfate
PubChem CID: 9917968
Trodusquemine is a bile acid.
2D Structure
Properties
C37H72N4O5S
Molecular Formula
685.10
Molecular Weight
g/mol
684.5223
Exact Mass
Da
4.3
XLogP
Drug-like (Lipinski: < 5)
154
TPSA
May have limited oral absorption
6
H-Bond Donors
9
H-Bond Acceptors
1040
Complexity
SMILES
Canonical SMILES
SMILES: CC(C)C(CCC(C)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)NCCCNCCCCNCCCN)C)O)C)OS(=O)(=O)OIsomeric SMILES
SMILES: C[C@H](CC[C@H](C(C)C)OS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@@H]4[C@@]3(CC[C@@H](C4)NCCCNCCCCNCCCN)C)O)CSynonyms(20)
TrodusquemineMSI-1436186139-09-3TrodusqueminaKKC12PIF16DTXSID701317590[(3R,6R)-6-[(3S,5R,7R,8R,9S,10S,13R,14S,17R)-3-[3-[4-(3-aminopropylamino)butylamino]propylamino]-7-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]-2-methylheptan-3-yl] hydrogen sulfate(24R)-3beta-((3-((4-((3-aminopropyl)amino)butyl)amino)propyl)amino)-7alpha-hydroxy-5alpha-cholestan-24-yl hydrogen sulfateCholestane-7,24-diol, 3-((3-((4-((3-aminopropyl)amino)butyl)amino)propyl)amino)-, 24-(hydrogen sulfate), (3beta,5alpha,7alpha,24R)-trodusqueminum((3R,6R)-6-((3S,5R,7R,8R,9S,10S,13R,14S,17R)-3-(3-(4-(3-aminopropylamino)butylamino)propylamino)-7-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)-2-methylheptan-3-yl) hydrogen sulfate(24R)-3beta-[[3-[[4-[(3-aminopropyl)amino]butyl]amino]propyl]amino]-7alpha-hydroxy-5alpha-cholestan-24-yl hydrogen sulfate(24R)-3beta-{[3-({4-[(3-Aminopropyl)amino]butyl}amino)propyl]amino}-7alpha-hydroxy-5alpha-cholestan-24-yl hydrogen sulfateRefChem:900654MSI-1436C
Data from PubChem (NCBI)
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