Product Code

TRC-C281500

CAS Number

145672-81-7

Product Format

Neat

Molecular Formula

C70 H92 Cl N17 O14 . C2 H4 O2

Molecular Weight

1491.09

API Family

Cetrorelix Acetate

Product Categories

TRC, Hormones, Hormones, Bioactive small molecules, Cytokines, Hormones, Cancer Research Chemicals and Analytical Standards

Product Type

Bioactive Small Molecule, API

Alternate CAS Number

Free base: 120287-85-6

Purity

>95% (HPLC)

Price and availability

48-hour USA dispatch time

Freight restricted.

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Product Information

Chemical Data

Analyte Name

Cetrorelix acetate

CAS Number

145672-81-7

Molecular Formula

C70 H92 Cl N17 O14 . C2 H4 O2

Molecular Weight

1491.09

Accurate Mass

1489.6909

SMILES

CC(C)C[C@H](NC(=O)[C@@H](CCCNC(=O)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2cccnc2)NC(=O)[C@@H](Cc3ccc(Cl)cc3)NC(=O)[C@@H](Cc4ccc5ccccc5c4)NC(=O)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N6CCC[C@H]6C(=O)N[C@H](C)C(=O)N.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

IUPAC

(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-carbamimidamidopentanoyl]-N-[(2R)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide;acetic acid

Alternate CAS Number

Free base: 120287-85-6

Product Data

Storage Temperature

+4°C

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Type

API

Product Format

Neat

API Family

Cetrorelix Acetate

Purity

>95% (HPLC)

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