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Goserelin EP Impurity K

CAT: 1299-RM-G261011-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-G261011-01Size:10 mg
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CAS Number
1926163-83-8
Synonyms
(6S,9S,12R,15S,18S) -18- ((S) -2- ((S) -3- (1H-imidazol-4-yl) -2- ((S) -5-oxopyrrolidine-2-carboxamido) propanamido) -3- (1H-indol-3-yl) propanamido) -1-amino-12- (tert-butoxymethyl) -6- ((S) -2- (2-carbamoylhydrazine-1-carbonyl) pyrrolidine-1-carbonyl) -15- (4-hydroxybenzyl) -1-imino-9-isobutyl-8,11,14,17-tetraoxo-2,7,10,13,16-pentaazanonadecan-19-yl acetate
Molecular Formula
C61H86N18O15
Molecular Weight
1311.47
Target Alternative Name
Goserelin
Product Name Synonym
(6S,9S,12R,15S,18S) -18- ((S) -2- ((S) -3- (1H-imidazol-4-yl) -2- ((S) -5-oxopyrrolidine-2-carboxamido) propanamido) -3- (1H-indol-3-yl) propanamido) -1-amino-12- (tert-butoxymethyl) -6- ((S) -2- (2-carbamoylhydrazine-1-carbonyl) pyrrolidine-1-carbonyl) -15- (4-hydroxybenzyl) -

Chemical Information

1-9-Luteinizing hormone-releasing factor (swine), 4-(O-acetyl-L-serine)-6-[O-(1,1-dimethylethyl)-D-serine]-, mixt. with 5-oxo-L-prolyl-L-histidyl-L-tryptophyl-L-seryl-L-tyrosyl-1-(phenylmethyl)-L-histidyl-L-leucine
CAS Number1926163-83-8
PubChem CID145707800
IUPAC Name[(2S)-3-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[(carbamoylamino)carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-oxopropyl] acetate;2,2,2-trifluoroacetic acid
Molecular FormulaC63H87F3N18O17
Molecular Weight1425.5
Topological Polar Surface Area539
Hydrogen Bond Donor Count17
Hydrogen Bond Acceptor Count22
Rotatable Bond Count34
Heavy Atom Count101
Formal Charge0
Complexity2770
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)NNC(=O)N)NC(=O)[C@@H](COC(C)(C)C)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](COC(=O)C)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)[C@H](CC5=CN=CN5)NC(=O)[C@@H]6CCC(=O)N6.C(=O)(C(F)(F)F)O
InChI
InChI=1S/C61H86N18O15.C2HF3O2/c1-32(2)23-42(51(84)70-41(13-9-21-66-59(62)63)58(91)79-22-10-14-48(79)57(90)77-78-60(64)92)71-56(89)47(30-94-61(4,5)6)76-52(85)43(24-34-15-17-37(81)18-16-34)72-55(88)46(29-93-33(3)80)75-53(86)44(25-35-27-67-39-12-8-7-11-38(35)39)73-54(87)45(26-36-28-65-31-68-36)74-50(83)40-19-20-49(82)69-40;3-2(4,5)1(6)7/h7-8,11-12,15-18,27-28,31-32,40-48,67,81H,9-10,13-14,19-26,29-30H2,1-6H3,(H,65,68)(H,69,82)(H,70,84)(H,71,89)(H,72,88)(H,73,87)(H,74,83)(H,75,86)(H,76,85)(H,77,90)(H4,62,63,66)(H3,64,78,92);(H,6,7)/t40-,41-,42-,43-,44-,45-,46-,47+,48-;/m0./s1
InChIKey
PWOZZCOLXNXGSU-DRIHCAFSSA-N
Chemical Structure
2D Structure
2D structure of 1-9-Luteinizing hormone-releasing factor (swine), 4-(O-acetyl-L-serine)-6-[O-(1,1-dimethylethyl)-D-serine]-, mixt. with 5-oxo-L-prolyl-L-histidyl-L-tryptophyl-L-seryl-L-tyrosyl-1-(phenylmethyl)-L-histidyl-L-leucine
CAS: 1926163-83-8
CID: 145707800
Formula: C63H87F3N18O17
MW: 1425.5
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1425.5
Hydrogen Bond Donor Count17
Hydrogen Bond Acceptor Count22
Rotatable Bond Count34
Exact Mass1424.64486787
Monoisotopic Mass1424.64486787
Topological Polar Surface Area539 Ų
Heavy Atom Count101
Formal Charge0
Complexity2770
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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