IUPAC Name
acetic acid;(3S,6S,9S,12R,15S,18S)-9-(4-aminobutyl)-3-benzyl-15-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-1,18-dimethyl-6-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
Synonyms
cyclo[N-methyl-L-alanyl-L-tyrosyl-D-tryptophyl-L-lysyl-L-valyl-L-phenylalanyl] acetic acid; Seglitide monoacetate; Cyclo(N-methyl-L-alanyl-L-tyrosyl-D-tryptophyl-L-lysyl-L-valyl-L-phenylalanyl) monoacetate (salt); MK 678 acetate salt
Related CAS
81377-02-8 (free base)
Sequence
cyclo[N(Me)Ala-Tyr-D-Trp-Lys-Val-Phe].CH3CO2H
Storage
Store in a cool and dry place and at 2-8°C for short term (days to weeks) or -20°C for long term (months to years)
Solubility
Soluble in DMSO
InChI
InChI=1S/C44H56N8O7.C2H4O2/c1-26(2)38-43(58)50-37(23-28-12-6-5-7-13-28)44(59)52(4)27(3)39(54)48-35(22-29-17-19-31(53)20-18-29)41(56)49-36(24-30-25-46-33-15-9-8-14-32(30)33)42(57)47-34(40(55)51-38)16-10-11-21-45;1-2(3)4/h5-9,12-15,17-20,25-27,34-38,46,53H,10-11,16,21-24,45H2,1-4H3,(H,47,57)(H,48,54)(H,49,56)(H,50,58)(H,51,55);1H3,(H,3,4)/t27-,34-,35-,36+,37-,38-;/m0./s1
InChI Key
FIKSSPSBVSPVFU-WIKDFEFZSA-N
Canonical SMILES
CC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1C)CC2=CC=CC=C2)C(C)C)CCCCN)CC3=CNC4=CC=CC=C43)CC5=CC=C(C=C5)O.CC(=O)O
