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Cetrorelix Acetate 100mg

CAT: 0628-A18282-100Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0628-A18282-100Size:100 mg
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CAS Number
145672-81-7

Chemical Information

Cetrorelix Acetate

Cetrorelix acetate is the acetic acid salt of cetrorelix. 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. It is an oligopeptide and an acetate salt. It contains a cetrorelix.

CAS Number145672-81-7
PubChem CID25078429
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;acetic acid
Molecular FormulaC72H96ClN17O16
Molecular Weight1491.1
Topological Polar Surface Area535
Hydrogen Bond Donor Count17
Hydrogen Bond Acceptor Count18
Rotatable Bond Count38
Heavy Atom Count106
Formal Charge0
Complexity2870
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.CC(=O)O
InChI
InChI=1S/C70H92ClN17O14.C2H4O2/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;1-2(3)4/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);1H3,(H,3,4)/t40-,50-,51+,52+,53-,54+,55-,56-,57+,58+;/m1./s1
InChIKey
KFEFLCOCAHJBEA-ANRVCLKPSA-N
Chemical Structure
2D Structure
2D structure of Cetrorelix Acetate
CAS: 145672-81-7
CID: 25078429
Formula: C72H96ClN17O16
MW: 1491.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1491.1
Hydrogen Bond Donor Count17
Hydrogen Bond Acceptor Count18
Rotatable Bond Count38
Exact Mass1489.6909477
Monoisotopic Mass1489.6909477
Topological Polar Surface Area535 Ų
Heavy Atom Count106
Formal Charge0
Complexity2870
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
3536/1Cetrorelix Acetate
HY-P0009A-01Cetrorelix (Acetate)
254921Cetrorelix Acetate discontinued, see 163043
PT_40220-01Cetrorelix (Cetrorelix)
OPPA01042-250UGCetrorelix - Cetrorelix Protein
H-6682.0001Cetrorelix

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