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Ganirelix (acetate)

CAT: 0013-GTR19153938-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19153938-01Size:100 mg
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Description
Ganirelix is a gonadotropin-releasing hormone receptor (GNRHR) antagonist (IC, sub>50 = 3.6 nM; pA2 = 9.3) .
CAS Number
129311-55-3
Field of Research
Pharmacology & Drug Discovery
Purity
>98%
Smiles
O=C (N[C@H] (CC1=CC=C (Cl) C=C1) C (N[C@H] (CC2=CN=CC=C2) C (N[C@@H] (CO) C (N[C@@H] (CC3=CC=C (O) C=C3) C (N[C@H] (CCCC/N=C (NCC) /NCC) C (N[C@@H] (CC (C) C) C (N[C@@H] (CCCC/N=C (NCC) /NCC) C (N4[C@H] (C (N[C@H] (C) C (N) =O) =O) CCC4) =O) =O) =O) =O) =O) =O) =O) [C@H] (NC (C) =O) CC5=CC6=CC=CC=C6C=C5.OC
Molecular Formula
C80H113ClN18O13.2C2H4O2
Molecular Weight
1690.4
Notes
For research use only.

Chemical Information

Ganirelix Acetate

Ganirelix Acetate is the acetate salt form of ganirelix, a synthetic decapeptide with high antagonistic activity against naturally occurring gonadotropin-releasing hormone (GnRH). Ganirelix directly competes with the GnRH for receptor binding in the anterior pituitary gland, thus induces a rapid and reversible suppression of the release of follicle stimulating hormone (FSH) and luteinizing hormone (LH). This agent is used for the inhibition of premature LH surges in women undergoing controlled ovarian hyperstimulation, and in combination with other hormones for retrieval of the mature follicles for in-vitro fertilization.

CAS Number129311-55-3
PubChem CID23724914
IUPAC Name(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-[bis(ethylamino)methylideneamino]hexanoyl]amino]-4-methylpentanoyl]amino]-6-[bis(ethylamino)methylideneamino]hexanoyl]-N-[(2R)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide;acetic acid
Molecular FormulaC84H121ClN18O17
Molecular Weight1690.4
Topological Polar Surface Area526
Hydrogen Bond Donor Count18
Hydrogen Bond Acceptor Count20
Rotatable Bond Count48
Heavy Atom Count120
Formal Charge0
Complexity3060
SMILES
CCNC(=NCCCC[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN=C(NCC)NCC)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(=O)N)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](CO)NC(=O)[C@@H](CC3=CN=CC=C3)NC(=O)[C@@H](CC4=CC=C(C=C4)Cl)NC(=O)[C@@H](CC5=CC6=CC=CC=C6C=C5)NC(=O)C)NCC.CC(=O)O.CC(=O)O
InChI
InChI=1S/C80H113ClN18O13.2C2H4O2/c1-9-84-79(85-10-2)88-38-17-15-24-60(70(104)94-62(41-49(5)6)71(105)93-61(25-16-18-39-89-80(86-11-3)87-12-4)78(112)99-40-20-26-68(99)77(111)90-50(7)69(82)103)92-73(107)64(44-53-30-35-59(102)36-31-53)97-76(110)67(48-100)98-75(109)66(46-55-21-19-37-83-47-55)96-74(108)65(43-52-28-33-58(81)34-29-52)95-72(106)63(91-51(8)101)45-54-27-32-56-22-13-14-23-57(56)42-54;2*1-2(3)4/h13-14,19,21-23,27-37,42,47,49-50,60-68,100,102H,9-12,15-18,20,24-26,38-41,43-46,48H2,1-8H3,(H2,82,103)(H,90,111)(H,91,101)(H,92,107)(H,93,105)(H,94,104)(H,95,106)(H,96,108)(H,97,110)(H,98,109)(H2,84,85,88)(H2,86,87,89);2*1H3,(H,3,4)/t50-,60-,61+,62+,63-,64+,65-,66-,67+,68+;;/m1../s1
InChIKey
OVBICQMTCPFEBS-SATRDZAXSA-N
Chemical Structure
2D Structure
2D structure of Ganirelix Acetate
CAS: 129311-55-3
CID: 23724914
Formula: C84H121ClN18O17
MW: 1690.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1690.4
Hydrogen Bond Donor Count18
Hydrogen Bond Acceptor Count20
Rotatable Bond Count48
Exact Mass1688.8845622
Monoisotopic Mass1688.8845622
Topological Polar Surface Area526 Ų
Heavy Atom Count120
Formal Charge0
Complexity3060
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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