Triptorelin

Iupac Name：(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide

CAS No.: 57773-63-4

Molecular Weight：1311.473

Modify Date.: 2023-02-09 20:01

Introduction: Decapeptyl is a modified (D-Trp6) LH-RH. Like recently marketed buserelin andleuprolide (I), it is useful in achieving medical castration in the treatment of advanced prostate cancer. View more+

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1. Names and Identifiers

1.1 Name: Triptorelin
1.2 Synonyms: 5-Oxo-L-prolyl-L-histidyl-L-tryptophyl-L-seryl-L-tyrosyl-D-tryptophyl-L-leucyl-L-arginyl-D-prolylglycinamide 5-Oxo-L-prolyl-L-histidyl-L-tryptophyl-L-seryl-L-tyrosyl-D-tryptophyl-L-leucyl-L-arginyl-L-prolylglycinamide Decapeptyl Glycinamide, 5-oxo-L-prolyl-L-histidyl-L-tryptophyl-L-seryl-L-tyrosyl-D-tryptophyl-L-leucyl-L-arginyl-D-prolyl- Glycinamide, 5-oxo-L-prolyl-L-histidyl-L-tryptophyl-L-seryl-L-tyrosyl-D-tryptophyl-L-leucyl-L-arginyl-L-prolyl- MFCD00167541 PGLU-HIS-TRP-SER-TYR-D-TRP-LEU-ARG-PRO-GLY-NH2 PYR-HIS-TRP-SER-TYR-D-TRP-LEU-ARG-PRO-GLY-NH2 PYR-HIS-TRP-SER-TYR-D-TRP-LEU-ARG-PRO-GLY-NH2 PAMOATE SALT PYROGLU-HIS-TRP-SER-TYR-D-TRP-LEU-ARG-PRO-GLY NH2 TRIPORELIN TRIPTORELIN AMIDE TRIPTORELIN PAMOATE TRIPTORELIN, [DTRP6]-LH-RH, AMIDE triptorelina triptoreline triptorelinum triptorelinum [INN_la] UNII:9081Y98W2V

1.3 CAS No.: 57773-63-4

1.4 CID: 25074470

1.5 Molecular Formula: C64H82N18O13 (isomer)

1.6 Inchi: InChI=1S/C64H82N18O13/c1-34(2)23-46(56(88)75-45(13-7-21-69-64(66)67)63(95)82-22-8-14-52(82)62(94)72-31-53(65)85)76-58(90)48(25-36-28-70-42-11-5-3-9-40(36)42)78-57(89)47(24-35-15-17-39(84)18-16-35)77-61(93)51(32-83)81-59(91)49(26-37-29-71-43-12-6-4-10-41(37)43)79-60(92)50(27-38-30-68-33-73-38)80-55(87)44-19-20-54(86)74-44/h3-6,9-12,15-18,28-30,33-34,44-52,70-71,83-84H,7-8,13-14,19-27,31-32H2,1-2H3,(H2,65,85)(H,68,73)(H,72,94)(H,74,86)(H,75,88)(H,76,90)(H,77,93)(H,78,89)(H,79,92)(H,80,87)(H,81,91)(H4,66,67,69)/t44-,45-,46-,47-,48+,49-,50-,51-,52-/m0/s1

1.7 InChkey: VXKHXGOKWPXYNA-PGBVPBMZSA-N

1.8 Canonical Smiles: CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NCC(=O)N)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CO)NC(=O)C(CC5=CNC6=CC=CC=C65)NC(=O)C(CC7=CN=CN7)NC(=O)C8CCC(=O)N8

1.9 Isomers Smiles: CC(C)C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N)NC(=O)[C@@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC5=CNC6=CC=CC=C65)NC(=O)[C@H](CC7=CN=CN7)NC(=O)[C@@H]8CCC(=O)N8

2. Properties

2.1 Density: 1.52

2.1 Refractive index: 1.723

2.1 Precise Quality: 1310.63000

2.1 PSA: 487.92000

2.1 logP: 3.20000

2.1 Appearance: powder

2.2 Storage: -20℃

2.3 pKa: 9.82±0.15(Predicted)

2.4 StorageTemp: ?20°C

3. Use and Manufacturing

3.1 Definition: ChEBI: An oligopeptide comprising pyroglutamyl, histidyl, tryptophyl, seryl, tyrosyl, D-tryptophyl, leucyl, arginyl, prolyl and glycinamide residues joined in sequence. It is an agonist analogue of gonadotropin-releasing hormone.

3.2 GHS Classification: Signal: Danger
GHS Hazard Statements
Aggregated GHS information provided by 25 companies from 2 notifications to the ECHA C&L Inventory.

H360 (100%): May damage fertility or the unborn child [Danger Reproductive toxicity]

Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown.

Precautionary Statement Codes
P201, P202, P281, P308+P313, P405, and P501

3.3 Usage: promoting ovulation

4. Safety and Handling

4.1 Hazard Codes: T

4.1 Risk Statements: R60

4.1 Safety Statements: 53-22-36/37/39-45

4.1 Hazard Declaration: H360

4.1 RIDADR: NONH for all modes of transport

4.1 Caution Statement: P201-P308 + P313

4.1 WGK Germany: 3

4.1 Safety: Hazard Codes:?T
Risk Statements: 60?
R60:May impair fertility.
Safety Statements: 53-22-36/37/39-45?
S53:Avoid exposure - obtain special instructions before use.?
S22:Do not breathe dust.?
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection.?
S45:In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
WGK Germany: 3

4.2 Specification: ?Triptorelin (CAS NO.57773-63-4) is also named as (6-D-Tryptophan)luteinizing hormone-releasing hormone ; (D-Trp6)-GnRH ; 5-Oxo-L-prolyl-L-histidyl-L-tryptophyl-L-seryl-L-tyrosyl-D-tryptophyl-L-leucyl-L-arginyl-L-prolylglycinamide ; AY 25650 ; CL 118,532 ; D-Tryptophan-LH-RH ; Decapeptyl ; Dekapeptil ; Triptoreline ; Triptorelinum ; UNII-9081Y98W2V ; Wy 42422 ; Luteinizing hormone-releasing factor (pig), 6-D-tryptophan .

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Reproductive toxicity, Category 1B

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Danger
Hazard statement(s)	H360 May damage fertility or the unborn child
Precautionary statement(s)
Prevention	P201 Obtain special instructions before use. P202 Do not handle until all safety precautions have been read and understood. P280 Wear protective gloves/protective clothing/eye protection/face protection.
Response	P308+P313 IF exposed or concerned: Get medical advice/ attention.
Storage	P405 Store locked up.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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6. NMR Spectrum

Predict 1H proton NMR

7. Computational chemical data

Molecular Weight: 1311.473g/mol
Molecular Formula: C₆₄H₈₂N₁₈O₁₃
Compound Is Canonicalized: True
XLogP3-AA: -0.3
Exact Mass: 1310.63087474
Monoisotopic Mass: 1310.63087474
Complexity: 2710
Rotatable Bond Count: 33
Hydrogen Bond Donor Count: 17
Hydrogen Bond Acceptor Count: 15
Topological Polar Surface Area: 490
Heavy Atom Count: 95
Defined Atom Stereocenter Count: 9
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADcfB//AAAAAAAAAAAAAAAAAAAAWLFixYwYMAAAAAAAFgB/gAAHgAQCAAADSzhngY/1vfJkgCoAzV3dACCgC2xMqAJ2aG+fJiKfvbC2bOUcAhu9hPY2Cecy+COoAAAAAACAABAAAAAAAQAAAAAAAAAAA==

8. Recommended Suppliers

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Hebei Ruqi technology Diamond member

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[D-Trp6]-LH-RH

Purity:99%Packing: 200kg/bag FOB
Price: 500 USD/g
Time: 2023/06/06

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-120YR

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HANHONG CAS 57773-63-4 Triptorelin 99.99% Purity Powder