AC-NLE-CYCLO(-ASP-HIS-D-2-NAL-ARG-TRP-LYS-NH2) TRIFLUOROACETATE SALT

CAS No.
CCD No.
CCD00561155
Formula
C54 H71 N15 O9 . C2 H F3 O2
MolWeight
1188.27

Basic Information

Product Name: AC-NLE-CYCLO(-ASP-HIS-D-2-NAL-ARG-TRP-LYS-NH2) TRIFLUOROACETATE SALT
English Synonyms: ACETYL-(NLE4,ASP5,D-2-NAL7,LYS10)-CYCLO-ALPHA-MSH (4-10) AMIDE TRIFLUOROACETATE SALT ; SHU9119 TRIFLUOROACETATE SALT ; AC-NLE-CYCLO(-ASP-HIS-D-2-NAL-ARG-TRP-LYS-NH2) TRIFLUOROACETATE SALT
MDL Number.: MFCD06763563
H bond acceptor: 24
H bond donor: 14
Smile: CCCC[C@@H](C(=O)N[C@H]1CC(=O)NCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC1=O)Cc2c[nH]cn2)Cc3ccc4ccccc4c3)CCCNC(=N)N)Cc5c[nH]c6c5cccc6)C(=O)N)NC(=O)C.C(=O)(C(F)(F)F)O
InChi: InChI=1S/C54H71N15O9.C2HF3O2/c1-3-4-15-40(63-31(2)70)48(73)69-45-27-46(71)59-21-10-9-17-39(47(55)72)64-51(76)43(25-35-28-61-38-16-8-7-14-37(35)38)67-49(74)41(18-11-22-60-54(56)57)65-50(75)42(24-32-19-20-33-12-5-6-13-34(33)23-32)66-52(77)44(68-53(45)78)26-36-29-58-30-62-36;3-2(4,5)1(6)7/h5-8,12-14,16,19-20,23,28-30,39-45,61H,3-4,9-11,15,17-18,21-22,24-27H2,1-2H3,(H2,55,72)(H,58,62)(H,59,71)(H,63,70)(H,64,76)(H,65,75)(H,66,77)(H,67,74)(H,68,78)(H,69,73)(H4,56,57,60);(H,6,7)/t39-,40-,41-,42+,43-,44-,45-;/m0./s1
InChiKey: InChIKey=UIYQACCNXSQAGQ-YHJYRULISA-N

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