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Eliglustat Tartrate

CAT: 0127-OR1026165-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0127-OR1026165-01Size:100 mg
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CAS Number
928659-70-5
Synonyms
N-[ (1R,2R) -1- (2,3-dihydro-1,4-benzodioxin-6-yl) -1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]octanamide; (2R,3R) -2,3-dihydroxybutanedioic acid
Purity
98%
Smiles
CCCCCCCC(=O)N[C@H](CN1CCCC1)[C@@H](C2=CC3=C(C=C2)OCCO3)O.CCCCCCCC(=O)N[C@H](CN1CCCC1)[C@@H](C2=CC3=C(C=C2)OCCO3)O.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O

Chemical Information

Eliglustat Tartrate

Eliglustat tartrate is a tartrate that is the hemitartrate salt of eliglustat. A ceramide glucosyltransferase inhibitor used (as its tartrate salt) for treatment of Gaucher's disease. It has a role as an EC 2.4.1.80 (ceramide glucosyltransferase) inhibitor. It contains an eliglustat(1+).

CAS Number928659-70-5
PubChem CID52918379
IUPAC Namebis(N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]octanamide);(2R,3R)-2,3-dihydroxybutanedioic acid
Molecular FormulaC50H78N4O14
Molecular Weight959.2
Topological Polar Surface Area257
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count16
Rotatable Bond Count25
Heavy Atom Count68
Formal Charge0
Complexity617
SMILES
CCCCCCCC(=O)N[C@H](CN1CCCC1)[C@@H](C2=CC3=C(C=C2)OCCO3)O.CCCCCCCC(=O)N[C@H](CN1CCCC1)[C@@H](C2=CC3=C(C=C2)OCCO3)O.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O
InChI
InChI=1S/2C23H36N2O4.C4H6O6/c2*1-2-3-4-5-6-9-22(26)24-19(17-25-12-7-8-13-25)23(27)18-10-11-20-21(16-18)29-15-14-28-20;5-1(3(7)8)2(6)4(9)10/h2*10-11,16,19,23,27H,2-9,12-15,17H2,1H3,(H,24,26);1-2,5-6H,(H,7,8)(H,9,10)/t2*19-,23-;1-,2-/m111/s1
InChIKey
KUBARPMUNHKBIQ-VTHUDJRQSA-N
Chemical Structure
2D Structure
2D structure of Eliglustat Tartrate
CAS: 928659-70-5
CID: 52918379
Formula: C50H78N4O14
MW: 959.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight959.2
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count16
Rotatable Bond Count25
Exact Mass958.55145317
Monoisotopic Mass958.55145317
Topological Polar Surface Area257 Ų
Heavy Atom Count68
Formal Charge0
Complexity617
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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