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Product Overview

Product Code

TRC-C738356

Product Format

Neat

Molecular Formula

C70H82D10ClN17O14• x(C2HF3O2)

Molecular Weight

1441.1011402

API Family

Cetrorelix Acetate

Product Categories

TRC, Amino acids & derivatives, Stable isotopes, Stable Isotope Labelled Analytical Standards

Product Type

Stable Isotope Labelled, Bioactive Small Molecule

Alternate CAS Number

160538-91-0

Unlabelled CAS Number

160538-91-0

Documentation

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Product Information

Chemical Data

Analyte Name

Cetrorelix-D10 TFA Salt

Molecular Formula

C70H82D10ClN17O14• x(C2HF3O2)

Molecular Weight

1441.1011402

SMILES

O=C(C)N[C@@H](C(N[C@H](CC1=CC=C(Cl)C=C1)C(N[C@H](CC2=CC=CN=C2)C(N[C@@H](CO)C(N[C@@H](CC3=CC=C(O)C=C3)C(N[C@H](CCCNC(N)=O)C(N[C@@](C([2H])([2H])C([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])([2H])C(N[C@](CCCNC(N)=N)([H])C(N4[C@@H](C(N[C@H](C)C(N)=O)=O)CCC4)=O)=O)=O)=O)=O)=O)=O)=O)CC5=CC(C=CC=C6)=C6C=C5

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/i1D3,2D3,31D2,39D,52D

IUPAC

(2R)-1-[(2S)-2-[[(2R)-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]-2,3,3,4,5,5,5-heptadeuterio-4-(trideuteriomethyl)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-[(2R)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide

Alternate CAS Number

160538-91-0

Unlabelled CAS Number

160538-91-0

SIL Type

Deuterium

Product Data

Storage Temperature

-20°C

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Type

Stable Isotope Labelled

Product Format

Neat

API Family

Cetrorelix Acetate

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