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Triptorelinfor Impurity 9

CAT: 1299-RM-T271009-03Size: 50 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-T271009-03Size:50 mg
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CAS Number
78969-57-0
Molecular Formula
C62H79N17O12
Molecular Weight
1254.42
Product Name Synonym
(S) -N- ((6S,9S,12R,15S,18S,21S,24S) -12,21-bis ((1H-indol-3-yl) methyl) -1-amino-6- ((S) -2-carbamoylpyrrolidine-1-carbonyl) -15- (4-hydroxybenzyl) -18- (hydroxymethyl) -25- (1H-imidazol-5-yl) -1-imino-9-isobutyl-8,11,14,17,20,23-hexaoxo-2,7,10,13,16,19,22-heptaazapentacosan-24-yl) -5-oxopyrrolidine-2-carboxamide

Chemical Information

Triptorelin Impurity 15
CAS Number78969-57-0
PubChem CID176482706
IUPAC Nameacetic acid;(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-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 FormulaC64H83N17O14
Molecular Weight1314.4
Topological Polar Surface Area499
Hydrogen Bond Donor Count17
Hydrogen Bond Acceptor Count16
Rotatable Bond Count31
Heavy Atom Count95
Formal Charge0
Complexity2600
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=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/C62H79N17O12.C2H4O2/c1-33(2)23-45(55(85)72-44(13-7-21-67-62(64)65)61(91)79-22-8-14-51(79)53(63)83)73-57(87)47(25-35-28-68-41-11-5-3-9-39(35)41)75-56(86)46(24-34-15-17-38(81)18-16-34)74-60(90)50(31-80)78-58(88)48(26-36-29-69-42-12-6-4-10-40(36)42)76-59(89)49(27-37-30-66-32-70-37)77-54(84)43-19-20-52(82)71-43;1-2(3)4/h3-6,9-12,15-18,28-30,32-33,43-51,68-69,80-81H,7-8,13-14,19-27,31H2,1-2H3,(H2,63,83)(H,66,70)(H,71,82)(H,72,85)(H,73,87)(H,74,90)(H,75,86)(H,76,89)(H,77,84)(H,78,88)(H4,64,65,67);1H3,(H,3,4)/t43-,44-,45-,46-,47+,48-,49-,50-,51-;/m0./s1
InChIKey
HGYRLIMERIWGND-NLBJTRSGSA-N
Chemical Structure
2D Structure
2D structure of Triptorelin Impurity 15
CAS: 78969-57-0
CID: 176482706
Formula: C64H83N17O14
MW: 1314.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1314.4
Hydrogen Bond Donor Count17
Hydrogen Bond Acceptor Count16
Rotatable Bond Count31
Exact Mass1313.63054039
Monoisotopic Mass1313.63054039
Topological Polar Surface Area499 Ų
Heavy Atom Count95
Formal Charge0
Complexity2600
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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