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Triptorelin structure
Triptorelin structure

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+
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:?ToxicT
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

6. NMR Spectrum
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==
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