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Dicetrorelix pamoate

CAT: 0013-GTR19209675-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19209675-01Size:25 mg
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Description
Dicetrorelix pamoate is a synthetic GnRH antagonist that competitively inhibits the pituitary gonadotropin-releasing hormone receptor, thereby suppressing the secretion of luteinizing hormone (LH) and follicle-stimulating hormone (FSH) in a dose-dependent manner. This mechanism is utilized in research applications involving reproductive endocrinology, including in vitro receptor binding assays and in vivo studies for controlling gonadotropin levels.
CAS Number
165186-69-6
Smiles
OC (=O) c1cc2ccccc2c (Cc2c (O) c (cc3ccccc23) C (O) =O) c1O.CC (C) C[C@H] (NC (=O) [C@@H] (CCCNC (N) =O) NC (=O) [C@H] (Cc1ccc (O) cc1) NC (=O) [C@H] (CO) NC (=O) [C@@H] (Cc1cccnc1) NC (=O) [C@@H] (Cc1ccc (Cl) cc1) NC (=O) [C@@H] (Cc1ccc2ccccc2c1) NC (C) =O) C (=O) N[C@@H] (CCCNC (N) =N) C (=O) N1CCC[C@H]1C (=O) N[C@H] (C) C (N) =O
Molecular Formula
C163H200Cl2N34O34
Molecular Weight
3250.49
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Dicetrorelix pamoate
CAS Number165186-69-6
PubChem CID92135817
IUPAC Namebis((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]-5-(carbamoylamino)pentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-[(2R)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide);4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid
Molecular FormulaC163H200Cl2N34O34
Molecular Weight3250.4
Topological Polar Surface Area1110
Hydrogen Bond Donor Count36
Hydrogen Bond Acceptor Count38
Rotatable Bond Count80
Heavy Atom Count233
Formal Charge0
Complexity3410
SMILES
C[C@H](C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCCNC(=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.C[C@H](C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCCNC(=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.C1=CC=C2C(=C1)C=C(C(=C2CC3=C(C(=CC4=CC=CC=C43)C(=O)O)O)O)C(=O)O
InChI
InChI=1S/2C70H92ClN17O14.C23H16O6/c2*1-39(2)31-52(61(94)82-51(15-9-28-77-69(73)74)68(101)88-30-10-16-58(88)67(100)79-40(3)59(72)92)83-60(93)50(14-8-29-78-70(75)102)81-63(96)54(34-43-20-25-49(91)26-21-43)86-66(99)57(38-89)87-65(98)56(36-45-11-7-27-76-37-45)85-64(97)55(33-42-18-23-48(71)24-19-42)84-62(95)53(80-41(4)90)35-44-17-22-46-12-5-6-13-47(46)32-44;24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29/h2*5-7,11-13,17-27,32,37,39-40,50-58,89,91H,8-10,14-16,28-31,33-36,38H2,1-4H3,(H2,72,92)(H,79,100)(H,80,90)(H,81,96)(H,82,94)(H,83,93)(H,84,95)(H,85,97)(H,86,99)(H,87,98)(H4,73,74,77)(H3,75,78,102);1-10,24-25H,11H2,(H,26,27)(H,28,29)/t2*40-,50-,51+,52+,53-,54+,55-,56-,57+,58+;/m11./s1
InChIKey
UCANQOXFIYWYIX-IDEADWEOSA-N
Chemical Structure
2D Structure
2D structure of Dicetrorelix pamoate
CAS: 165186-69-6
CID: 92135817
Formula: C163H200Cl2N34O34
MW: 3250.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight3250.4
Hydrogen Bond Donor Count36
Hydrogen Bond Acceptor Count38
Rotatable Bond Count80
Exact Mass3248.4376798
Monoisotopic Mass3247.4343250
Topological Polar Surface Area1110 Ų
Heavy Atom Count233
Formal Charge0
Complexity3410
Isotope Atom Count0
Defined Atom Stereocenter Count20
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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