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Nicergoline Impurity 17 (Rrr)

CAT: 1299-RM-N091817-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-N091817-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
58001-21-1
Synonyms
((6aR,9R,10aR) -10a-methoxy-4,7-dimethyl-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinolin-9-yl) methyl 5-bromonicotinate
Molecular Formula
C24H26BrN3O3
Molecular Weight
484.39
Target Alternative Name
Nicergoline
Product Name Synonym
((6aR,9R,10aR) -10a-methoxy-4,7-dimethyl-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinolin-9-yl) methyl 5-bromonicotinate

Chemical Information

Nicergoline Impurity 17(Rrr)
CAS Number58001-21-1
PubChem CID3036264
IUPAC Name[(6aR,9R,10aR)-10a-methoxy-4,7-dimethyl-6a,8,9,10-tetrahydro-6H-indolo[4,3-fg]quinolin-9-yl]methyl 5-bromopyridine-3-carboxylate
Molecular FormulaC24H26BrN3O3
Molecular Weight484.4
XLogP3.2
Topological Polar Surface Area56.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Heavy Atom Count31
Formal Charge0
Complexity680
SMILES
CN1C[C@@H](C[C@@]2([C@H]1CC3=CN(C4=CC=CC2=C34)C)OC)COC(=O)C5=CC(=CN=C5)Br
InChI
InChI=1S/C24H26BrN3O3/c1-27-13-17-8-21-24(30-3,19-5-4-6-20(27)22(17)19)9-15(12-28(21)2)14-31-23(29)16-7-18(25)11-26-10-16/h4-7,10-11,13,15,21H,8-9,12,14H2,1-3H3/t15-,21-,24-/m1/s1
InChIKey
YSEXMKHXIOCEJA-YFMCZXFPSA-N
Chemical Structure
2D Structure
2D structure of Nicergoline Impurity 17(Rrr)
CAS: 58001-21-1
CID: 3036264
Formula: C24H26BrN3O3
MW: 484.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight484.4
XLogP33.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Exact Mass483.11575
Monoisotopic Mass483.11575
Topological Polar Surface Area56.6 Ų
Heavy Atom Count31
Formal Charge0
Complexity680
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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