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Cyclosporin Impurity 4

CAT: 1596-AR-C08735-01Size: 10 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-C08735-01Size:10 Units
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CAS Number
59865-23-5
Synonyms
(2S,3R,4R, E) -3-hydroxy-4-methyl-2- (methylamino) oct-6-enoic acid
Molecular Formula
C10H19NO3
Molecular Weight
201.27
API Name
Cyclosporine

Chemical Information

4-(2E)-2-Buten-1-yl-2,4,5-trideoxy-2-(methylamino)-L-xylonic acid
CAS Number59865-23-5
PubChem CID11769539
IUPAC Name(E,2S,3R,4R)-3-hydroxy-4-methyl-2-(methylamino)oct-6-enoic acid
Molecular FormulaC10H19NO3
Molecular Weight201.26
XLogP-1.3
Topological Polar Surface Area69.6
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Heavy Atom Count14
Formal Charge0
Complexity204
SMILES
C/C=C/C[C@@H](C)[C@H]([C@@H](C(=O)O)NC)O
InChI
InChI=1S/C10H19NO3/c1-4-5-6-7(2)9(12)8(11-3)10(13)14/h4-5,7-9,11-12H,6H2,1-3H3,(H,13,14)/b5-4+/t7-,8+,9-/m1/s1
InChIKey
AHQFCPOIMVMDEZ-UNISNWAASA-N
Chemical Structure
2D Structure
2D structure of 4-(2E)-2-Buten-1-yl-2,4,5-trideoxy-2-(methylamino)-L-xylonic acid
CAS: 59865-23-5
CID: 11769539
Formula: C10H19NO3
MW: 201.26
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight201.26
XLogP3-1.3
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Exact Mass201.13649347
Monoisotopic Mass201.13649347
Topological Polar Surface Area69.6 Ų
Heavy Atom Count14
Formal Charge0
Complexity204
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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