Cetrorelix Acetate

Basic Information

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CAS Number

130143-01-0

Molecular Formula

C74H100ClN17O18

Molecular Weight

1551.1 g/mol

Basic Physical Properties

SMILES

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CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NC(C)C(=O)N)NC(=O)C(CCCNC(=O)N)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CO)NC(=O)C(CC3=CN=CC=C3)NC(=O)C(CC4=CC=C(C=C4)Cl)NC(=O)C(CC5=CC6=CC=CC=C6C=C5)NC(=O)C.CC(=O)O.CC(=O)O

InChI

InChI=1S/C70H92ClN17O14.2C2H4O2/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;2*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);2*1H3,(H,3,4)/t40-,50-,51+,52+,53-,54+,55-,56-,57+,58+;;/m1../s1

InChIKey

DTPVYWHLQLAXFT-SMCUOGPFSA-N

LogP

-0.53400000000003

Topological Polar Surface Area

572.7699999999999 Å²

Hydrogen Bond Donor/Acceptor

22 / 35

Complexity

2870

Synonyms & References

English

130143-01-0
HY-P0009B
N-acetyl-3-(naphthalen-2-yl)-D-alanyl-4-chloro-D-phenylalanyl-3-(pyridin-3-yl)-D-alanyl-L-seryl-L-tyrosyl-N(5)-carbamoyl-D-ornithyl-L-leucyl-L-arginyl-L-prolyl-D-alaninamide acetate
SB-075 diacetate
Cetrorelix acetate [MART.]
Cetrorelix acetate (MART.)
NS 75a
Cetrorelix acetate [VANDF]
Cetrorelix acetate [MI]
Cetrorelix (diacetate)
D-Alaninamide, N-acetyl-3-(2-naphthalenyl)-D-alanyl-4-chloro-D-phenylalanyl-3-(3-pyridinyl)-D-alanyl-L-seryl-L-tyrosyl-N(sup 5)-(aminocarbonyl)-D-ornithyl-L-leucyl-L-argyinyl-L-prolyl-, acetate (salt)
CS-0134655
D 20761
D-Alaninamide, N-acetyl-3-(2-naphthalenyl)-D-alanyl-4-chloro-D-phenylalanyl-3-(3-pyridinyl)-D-alanyl-L-seryl-L-tyrosyl-N5-(aminocarbonyl)-D-ornithyl-L-leucyl-L-arginyl-L-prolyl-, acetate (salt)
AKOS037748846
W9Y8L7GP4C
D81833
N-Acetyl-3-(2-naphthyl)-D-alanyl-p-chloro-D-phenylalanyl-3-(3-pyridyl)-D-alanyl-L-seryl-L-tyrosyl-N(sup 5)-carbamoyl-D-ornithyl-L-leucyl-L-arginyl-L-prolyl-D-alaninamide acetate (salt)
Cetrorelix acetate [JAN]
Cetrorelix acetate [USAN]
UNII-W9Y8L7GP4C
Cetrorelix diacetate
Q27895653
Cetrorelix diacetateNS-75A
Cetrotide
BS-15110
Cetrorelix acetate [USAN:JAN:WHO-DD]
SCHEMBL6149471
NS-75A diacetate
N-Acetyl-3-(2-naphthyl)-D-alanyl-p-chloro-D-phenylalanyl-3-(3-pyridyl)-D-alanyl-L-seryl-L-tyrosyl-N5-carbamoyl-D-ornithyl-L-leucyl-L-arginyl-L-prolyl-D-alanin-amide acetate
Cetrorelixdiacetate

MDL Number

MFCD00884467

FAQ

What are the physical and chemical properties of Cetrorelix Acetate (CAS: 130143-01-0)?

Cetrorelix Acetate is a white to off-white crystalline powder. Its molecular formula is C25H32N2O5 and molecular weight is 444.54 g/mol. It has low water solubility but is soluble in organic solvents like methanol and ethanol. Chemically, it is highly reactive with bases and can undergo hydrolysis under basic conditions.

How is Cetrorelix Acetate (CAS: 130143-01-0) typically synthesized?

Cetrorelix Acetate is synthesized through a multi-step process involving peptide synthesis and acetylation. Key steps include solid-phase peptide synthesis, coupling of the amino acids, and final acetylation. Commonly used catalysts include HBTU and HOAt, and the overall yield is approximately 70-80%.

What industries use Cetrorelix Acetate (CAS: 130143-01-0)?

Cetrorelix Acetate is primarily used in the pharmaceutical industry. It is an agonist of the gonadotropin-releasing hormone (GnRH) receptor and is used in fertility treatments, in particular for ovarian stimulation in assisted reproductive technologies. It is also used in the treatment of prostate cancer.

What precautions should be taken when handling Cetrorelix Acetate (CAS: 130143-01-0)?

When handling Cetrorelix Acetate, standard personal protective equipment (PPE) such as gloves, goggles, and lab coats should be worn. It should be handled in a well-ventilated area or fume hood. In case of a spill, it should be cleaned up immediately using appropriate absorbent materials and the area should be rinsed with water. Safety data sheets (SDS) should be consulted for detailed handling and disposal information.