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Deslorelin acetate

CAT: 0926-FD41614-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0926-FD41614-02Size:25 mg
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CAS Number
82318-06-7
MDL Number
MFCD00167401
Smiles
CCNC (=O) [C@@H]1CCCN1C (=O) [C@H] (CCCN=C (N) N) NC (=O) [C@H] (CC (C) C) 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
C66H87N17O14
Molecular Weight
1,342.51 g/mol
Controlled
No

Chemical Information

Deslorelin Acetate

Deslorelin Acetate is a synthetic nonapeptide analogue of the natural gonadotrophin releasing hormone (GnRH) with potential antineoplastic activity. Deslorelin binds to and activates pituitary gonadotropin releasing hormone (GnRH) receptors. Continuous, prolonged administration of goserelin in males results in pituitary GnRH receptor desensitization and inhibition of pituitary secretion of follicle stimulating hormone (FSH) and luteinizing hormone (LH), leading to a significant decline in testosterone production; in females, prolonged administration results in a decrease in estradiol production. (NCI04)

CAS Number82318-06-7
PubChem CID25077533
IUPAC Nameacetic acid;(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-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 FormulaC66H87N17O14
Molecular Weight1342.5
Topological Polar Surface Area485
Hydrogen Bond Donor Count17
Hydrogen Bond Acceptor Count16
Rotatable Bond Count32
Heavy Atom Count97
Formal Charge0
Complexity2640
SMILES
CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)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/C64H83N17O12.C2H4O2/c1-4-68-62(92)53-16-10-24-81(53)63(93)46(15-9-23-69-64(65)66)74-56(86)47(25-35(2)3)75-58(88)49(27-37-30-70-43-13-7-5-11-41(37)43)77-57(87)48(26-36-17-19-40(83)20-18-36)76-61(91)52(33-82)80-59(89)50(28-38-31-71-44-14-8-6-12-42(38)44)78-60(90)51(29-39-32-67-34-72-39)79-55(85)45-21-22-54(84)73-45;1-2(3)4/h5-8,11-14,17-20,30-32,34-35,45-53,70-71,82-83H,4,9-10,15-16,21-29,33H2,1-3H3,(H,67,72)(H,68,92)(H,73,84)(H,74,86)(H,75,88)(H,76,91)(H,77,87)(H,78,90)(H,79,85)(H,80,89)(H4,65,66,69);1H3,(H,3,4)/t45-,46-,47-,48-,49+,50-,51-,52-,53-;/m0./s1
InChIKey
LYCYLGFSIXIXAB-NUZRHMIVSA-N
Chemical Structure
2D Structure
2D structure of Deslorelin Acetate
CAS: 82318-06-7
CID: 25077533
Formula: C66H87N17O14
MW: 1342.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1342.5
Hydrogen Bond Donor Count17
Hydrogen Bond Acceptor Count16
Rotatable Bond Count32
Exact Mass1341.66184052
Monoisotopic Mass1341.66184052
Topological Polar Surface Area485 Ų
Heavy Atom Count97
Formal Charge0
Complexity2640
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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MBS8246405-01Deslorelin Acetate
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