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Cabergoline EP Impurity C

CAT: 1596-AR-C01046-02Size: 250 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-C01046-02Size:250 Units
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CAS Number
126554-50-5
Synonyms
(6aR,9R,10aR) -7-allyl-N9- (3- (dimethylamino) propyl) -N4-ethyl-N9- (ethylcarbamoyl) -6a,7,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-4,9 (6H) -dicarboxamide; N1-Ethylcarbamoyl Cabergoline; (8?) -N8-[3- (Dimethylamino) propyl]-N1-ethyl-N8-[ (ethylamino) carbonyl]-6- (2-propen-1-yl) -ergoline-1,8-dicarboxamide; Cabergoline EP Impurity C; Cabergoline USP Related Compound C
Molecular Formula
C29H42N6O3
Molecular Weight
522.69
API Name
Cabergoline

Chemical Information

Cabergoline specified impurity [EP]
CAS Number126554-50-5
PubChem CID14380974
IUPAC Name(6aR,9R,10aR)-9-N-[3-(dimethylamino)propyl]-4-N-ethyl-9-N-(ethylcarbamoyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-4,9-dicarboxamide
Molecular FormulaC29H42N6O3
Molecular Weight522.7
XLogP3.4
Topological Polar Surface Area89.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count9
Heavy Atom Count38
Formal Charge0
Complexity865
SMILES
CCNC(=O)N1C=C2C[C@@H]3[C@H](C[C@H](CN3CC=C)C(=O)N(CCCN(C)C)C(=O)NCC)C4=C2C1=CC=C4
InChI
InChI=1S/C29H42N6O3/c1-6-13-33-18-21(27(36)34(28(37)30-7-2)15-10-14-32(4)5)16-23-22-11-9-12-24-26(22)20(17-25(23)33)19-35(24)29(38)31-8-3/h6,9,11-12,19,21,23,25H,1,7-8,10,13-18H2,2-5H3,(H,30,37)(H,31,38)/t21-,23-,25-/m1/s1
InChIKey
MNAGYQBVKIBCGP-GZGNHOFSSA-N
Chemical Structure
2D Structure
2D structure of Cabergoline specified impurity [EP]
CAS: 126554-50-5
CID: 14380974
Formula: C29H42N6O3
MW: 522.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight522.7
XLogP33.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count9
Exact Mass522.33183922
Monoisotopic Mass522.33183922
Topological Polar Surface Area89.9 Ų
Heavy Atom Count38
Formal Charge0
Complexity865
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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RM-C012710-01Cabergoline Impurity 10
RM-C012712-01Cabergoline Impurity 12
RM-C012705-01Cabergoline Impurity 5
RM-C012708-01Cabergoline Impurity 8
RM-C012715-01Cabergoline Impurity 15
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TRC-E900925-10MGN1-Ethylcarbamoyl Cabergoline (Cabergoline EP Impurity C)
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