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Triptorelin acetate (57773-63-4 free base)

CAT: 0013-GTR19156172-01Size: 500 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19156172-01Size:500 mg
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Description
Triptorelin Acetate is used as a GnRH agonist. It decreases pituitary secretion of gonadotropins luteinizing hormone (LH) and follicle-stimulating hormone (FSH) by causing constant stimulation of the pituitary. Triptorelin may be used in the treatment of hormone-responsive cancers such as breast cancer or prostate cancer, precocious puberty, estrogen-dependent conditions, and assisted reproduction.
CAS Number
140194-24-7
Product Name Alternative
AY 25650 | BIM 21003 | CL 118,532 | CL 118532 | Wy 42422 | Wy 42462
Field of Research
Pharmacology & Drug Discovery
Purity
>98% (HPLC)
Solubility
DMSO:Soluble; Water:Insoluble
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.CC (=O) O
Molecular Formula
C66H86N18O15
Molecular Weight
1371.53
Storage Conditions
Storage temperature: -20°C. Stability: ≥ 2 years
Notes
For research use only.

Chemical Information

Triptorelin Acetate

See also: Triptorelin (has active moiety).

CAS Number140194-24-7
PubChem CID25080282
IUPAC Nameacetic acid;(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
Molecular FormulaC66H86N18O15
Molecular Weight1371.5
Topological Polar Surface Area528
Hydrogen Bond Donor Count18
Hydrogen Bond Acceptor Count17
Rotatable Bond Count33
Heavy Atom Count99
Formal Charge0
Complexity2750
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.CC(=O)O
InChI
InChI=1S/C64H82N18O13.C2H4O2/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;1-2(3)4/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);1H3,(H,3,4)/t44-,45-,46-,47-,48+,49-,50-,51-,52-;/m0./s1
InChIKey
HPPONSCISKROOD-OYLNGHKZSA-N
Chemical Structure
2D Structure
2D structure of Triptorelin Acetate
CAS: 140194-24-7
CID: 25080282
Formula: C66H86N18O15
MW: 1371.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1371.5
Hydrogen Bond Donor Count18
Hydrogen Bond Acceptor Count17
Rotatable Bond Count33
Exact Mass1370.65200411
Monoisotopic Mass1370.65200411
Topological Polar Surface Area528 Ų
Heavy Atom Count99
Formal Charge0
Complexity2750
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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