Analyte Name

Nafarelin Acetate

CAS Number

76932-60-0

Molecular Formula

C66H83N17O13.xC2H4O2

Molecular Weight

1382.5

Accurate Mass

1381.6568

SMILES

CC(O)=O.O=C(N[C@@H](CO)C(N[C@@H](CC1=CC=C(O)C=C1)C(N[C@H](CC2=CC3=CC=CC=C3C=C2)C(N[C@@H](CC(C)C)C(N[C@@H](CCCNC(N)=N)C(N4CCC[C@H]4C(NCC(N)=O)=O)=O)=O)=O)=O)=O)[C@@H](NC([C@H](CC5=CN=CN5)NC([C@@H]6CCC(N6)=O)=O)=O)CC7=CNC8=CC=CC=C87

InChI

InChI=1S/C66H83N17O13.C2H4O2/c1-36(2)25-48(58(89)76-47(13-7-23-71-66(68)69)65(96)83-24-8-14-54(83)64(95)73-33-55(67)86)77-60(91)50(28-38-15-18-39-9-3-4-10-40(39)26-38)78-59(90)49(27-37-16-19-43(85)20-17-37)79-63(94)53(34-84)82-61(92)51(29-41-31-72-45-12-6-5-11-44(41)45)80-62(93)52(30-42-32-70-35-74-42)81-57(88)46-21-22-56(87)75-46;1-2(3)4/h3-6,9-12,15-20,26,31-32,35-36,46-54,72,84-85H,7-8,13-14,21-25,27-30,33-34H2,1-2H3,(H2,67,86)(H,70,74)(H,73,95)(H,75,87)(H,76,89)(H,77,91)(H,78,90)(H,79,94)(H,80,93)(H,81,88)(H,82,92)(H4,68,69,71);1H3,(H,3,4)/t46-,47-,48-,49-,50+,51-,52-,53-,54-;/m0./s1

IUPAC

(S)-1-(((R)-2-((S)-2-((S)-2-((S)-2-((S)-3-(1H-imidazol-5-yl)-2-((S)-5-oxopyrrolidine-2-carboxamido)propanamido)-3-(1H-indol-3-yl)propanamido)-3-hydroxypropanamido)-3-(4-hydroxyphenyl)propanamido)-3-(naphthalen-2-yl)propanoyl)-L-leucyl-L-arginyl)-N-(2-amino-2-oxoethyl)pyrrolidine-2-carboxamide, acetate salt

Alternate CAS Number

Free Base: 76932-56-4

Storage Temperature

-20°C

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat

API Family

Nafarelin Acetate