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Cetrorelix

CAT: 0607-B4975-25Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0607-B4975-25Size:25 mg
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Description
gonadotropin-releasing hormone (GnRH) antagonist
CAS Number
120287-85-6
Purity
0.9971
Form
A solid
Solubility
≥30.9 mg/mL in DMSO with gentle warming; insoluble in H2O; insoluble in EtOH
Molecular Formula
C70H92ClN17O14
Molecular Weight
1431.04
Shipping Conditions
Blue ice
Storage Conditions
Store at -20°C.

Chemical Information

Cetrorelix

Cetrorelix is a synthetic ten-membered oligopeptide comprising N-acetyl-3-(naphthalen-2-yl)-D-alanyl, 4-chloro-D-phenylalanyl, 3-(pyridin-3-yl)-D-alanyl, L-seryl, L-tyrosyl, N5-carbamoyl-D-ornithyl, L-leucyl, L-arginyl, L-prolyl, and D-alaninamide residues coupled in sequence. A gonadotrophin-releasing hormone (GnRH) antagonist, it is used for treatment of infertility and of hormone-sensitive cancers of the prostate and breast. It has a role as an antineoplastic agent and a GnRH antagonist.

CAS Number120287-85-6
PubChem CID25074887
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]-5-(carbamoylamino)pentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-[(2R)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
Molecular FormulaC70H92ClN17O14
Molecular Weight1431.0
XLogP1.9
Topological Polar Surface Area498
Hydrogen Bond Donor Count16
Hydrogen Bond Acceptor Count16
Rotatable Bond Count38
Heavy Atom Count102
Formal Charge0
Complexity2840
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
InChI
InChI=1S/C70H92ClN17O14/c1-39(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/h5-7,11-13,17-27,32,37,39-40,50-58,89,91H,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)/t40-,50-,51+,52+,53-,54+,55-,56-,57+,58+/m1/s1
InChIKey
SBNPWPIBESPSIF-MHWMIDJBSA-N
Chemical Structure
2D Structure
2D structure of Cetrorelix
CAS: 120287-85-6
CID: 25074887
Formula: C70H92ClN17O14
MW: 1431.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1431.0
XLogP31.9
Hydrogen Bond Donor Count16
Hydrogen Bond Acceptor Count16
Rotatable Bond Count38
Exact Mass1429.6698184
Monoisotopic Mass1429.6698184
Topological Polar Surface Area498 Ų
Heavy Atom Count102
Formal Charge0
Complexity2840
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
PT_40220-01Cetrorelix (Cetrorelix)
OPPA01042-250UGCetrorelix - Cetrorelix Protein
H-6682.0001Cetrorelix
T5520L-01Cetrorelix diacetate
3536/1Cetrorelix Acetate

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