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Triptorelin acetate (57773-63-4 free base)

CAT: 0931-T21410-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T21410-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
140194-24-7
Target
GNRH Receptor
Related Pathways
GPCR/G Protein
Purity
0.9993
Bioactivity
Triptorelin acetate (57773-63-4 free base) (CL 118,532) 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 acetate (57773-63-4 free base) 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.
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
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

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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Alternative Products

CatalogName
MBS5764798Triptorelin acetate (57773-63-4 free base)
BUP02027-01Deslorelin acetate (57773-65-6 free base)
GTR19029891-01Murepavadin acetate (944252-63-5 free base)
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