Analyte Name

alpha-Endorphin TFA Salt

Molecular Formula

C77H120N18O26S • x( C2F3O)

SMILES

OC(C=C1)=CC=C1C[C@H](N)C(NCC(NCC(N[C@@H](CC2=CC=CC=C2)C(N[C@@H](CCSC)C(N[C@@H]([C@H](O)C)C(N[C@@H](CO)C(N[C@@H](CCC(O)=O)C(N[C@@H](CCCCN)C(N[C@@H](CO)C(N[C@@H](CCC(N)=O)C(N[C@@H]([C@H](O)C)C(N3[C@@H](CCC3)C(N[C@@H](CC(C)C)C(N[C@@H](C(C)C)C(N[C@H](C(O)=O)[C@H](O)C)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O.O=CC(F)(F)F

InChI

InChI=1S/C77H120N18O26S.C2HF3O/c1-38(2)31-51(70(113)91-60(39(3)4)74(117)94-63(42(7)100)77(120)121)88-73(116)55-18-14-29-95(55)76(119)62(41(6)99)93-67(110)48(23-25-56(80)102)85-71(114)53(36-96)89-65(108)47(17-12-13-28-78)84-66(109)49(24-26-59(105)106)86-72(115)54(37-97)90-75(118)61(40(5)98)92-68(111)50(27-30-122-8)87-69(112)52(33-43-15-10-9-11-16-43)83-58(104)35-81-57(103)34-82-64(107)46(79)32-44-19-21-45(101)22-20-44;3-2(4,5)1-6/h9-11,15-16,19-22,38-42,46-55,60-63,96-101H,12-14,17-18,23-37,78-79H2,1-8H3,(H2,80,102)(H,81,103)(H,82,107)(H,83,104)(H,84,109)(H,85,114)(H,86,115)(H,87,112)(H,88,116)(H,89,108)(H,90,118)(H,91,113)(H,92,111)(H,93,110)(H,94,117)(H,105,106)(H,120,121);1H/t40-,41-,42-,46+,47+,48+,49+,50+,51+,52+,53+,54+,55+,60+,61+,62+,63+;/m1./s1

IUPAC

(2S,11S,14S,17S,20S,23S)-2-amino-23-(((S)-6-amino-1-(((S)-1-(((S)-5-amino-1-(((2S,3R)-1-((S)-2-(((S)-1-(((S)-1-(((1S,2R)-1-carboxy-2-hydroxypropyl)amino)-3-methyl-1-oxobutan-2-yl)amino)-4-methyl-1-oxopentan-2-yl)carbamoyl)pyrrolidin-1-yl)-3-hydroxy-1-oxobutan-2-yl)amino)-1,5-dioxopentan-2-yl)amino)-3-hydroxy-1-oxopropan-2-yl)amino)-1-oxohexan-2-yl)carbamoyl)-11-benzyl-17-((R)-1-hydroxyethyl)-20-(hydroxymethyl)-1-(4-hydroxyphenyl)-14-(2-(methylthio)ethyl)-3,6,9,12,15,18,21-heptaoxo-4,7,10,13,16,19,22-heptaazahexacosan-26-oic acid 2,2,2-trifluoro-1l3-ethan-1-one

Alternate CAS Number

59004-96-5

Storage Temperature

-20°C

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat