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Cabergoline diphosphate

CAT: 0013-GTR19211416-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19211416-02Size:50 mg
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Description
Cabergoline diphosphate is a potent dopamine D2 receptor agonist used in research for prolactinoma. It effectively normalizes prolactin levels and controls tumor growth. This compound is widely applied in both in vitro receptor studies and in vivo models of hyperprolactinemia and pituitary adenomas.
CAS Number
85329-89-1
Field of Research
Cell Biology, Neuroscience, Pharmacology & Drug Discovery
Smiles
OP (O) (O) =O.OP (O) (O) =O.[H][C@@]12Cc3c[nH]c4cccc (c34) [C@@]1 ([H]) C[C@H] (CN2CC=C) C (=O) N (CCCN (C) C) C (=O) NCC
Molecular Formula
C26H43N5O10P2
Molecular Weight
647.6
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Cabergoline Diphosphate
CAS Number85329-89-1
PubChem CID9917528
IUPAC Name(6aR,9R,10aR)-N-[3-(dimethylamino)propyl]-N-(ethylcarbamoyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;phosphoric acid
Molecular FormulaC26H43N5O10P2
Molecular Weight647.6
Topological Polar Surface Area227
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count12
Rotatable Bond Count8
Heavy Atom Count43
Formal Charge0
Complexity763
SMILES
CCNC(=O)N(CCCN(C)C)C(=O)[C@@H]1C[C@H]2[C@@H](CC3=CNC4=CC=CC2=C34)N(C1)CC=C.OP(=O)(O)O.OP(=O)(O)O
InChI
InChI=1S/C26H37N5O2.2H3O4P/c1-5-11-30-17-19(25(32)31(26(33)27-6-2)13-8-12-29(3)4)14-21-20-9-7-10-22-24(20)18(16-28-22)15-23(21)30;2*1-5(2,3)4/h5,7,9-10,16,19,21,23,28H,1,6,8,11-15,17H2,2-4H3,(H,27,33);2*(H3,1,2,3,4)/t19-,21-,23-;;/m1../s1
InChIKey
QCSYJICXNUHBML-CGCNXJRXSA-N
Chemical Structure
2D Structure
2D structure of Cabergoline Diphosphate
CAS: 85329-89-1
CID: 9917528
Formula: C26H43N5O10P2
MW: 647.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight647.6
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count12
Rotatable Bond Count8
Exact Mass647.24851658
Monoisotopic Mass647.24851658
Topological Polar Surface Area227 Ų
Heavy Atom Count43
Formal Charge0
Complexity763
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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