Synonyms | 2-[3-[(2S,5S,8S,11S,14S,17S,20S)-5,8,11,14,17,20-hexakis[3-(diaminomethylideneamino)propyl]-3,6,9,12,15,18,21-heptaoxo-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]propyl]guanidine;2,2,2-trifluoroacetic acid
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Molecular Formula | C44H85F3N28O9 |
Purity | ≥95% |
IUPAC Name | 2-[3-[(2S,5S,8S,11S,14S,17S,20S)-5,8,11,14,17,20-hexakis[3-(diaminomethylideneamino)propyl]-3,6,9,12,15,18,21-heptaoxo-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]propyl]guanidine;2,2,2-trifluoroacetic acid |
InChI | InChI=1S/C42H84N28O7.C2HF3O2/c43-36(44)57-15-1-8-22-29(71)65-24(10-3-17-59-38(47)48)31(73)67-26(12-5-19-61-40(51)52)33(75)69-28(14-7-21-63-42(55)56)35(77)70-27(13-6-20-62-41(53)54)34(76)68-25(11-4-18-60-39(49)50)32(74)66-23(30(72)64-22)9-2-16-58-37(45)46;3-2(4,5)1(6)7/h22-28H,1-21H2,(H,64,72)(H,65,71)(H,66,74)(H,67,73)(H,68,76)(H,69,75)(H,70,77)(H4,43,44,57)(H4,45,46,58)(H4,47,48,59)(H4,49,50,60)(H4,51,52,61)(H4,53,54,62)(H4,55,56,63);(H,6,7)/t22-,23-,24-,25-,26-,27-,28-;/m0./s1 |
InChIKey | RAWZYRRHFHWWGX-UZTLYUDCSA-N |
SMILES | C(C[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCCN=C(N)N)CCCN=C(N)N)CCCN=C(N)N)CCCN=C(N)N)CCCN=C(N)N)CCCN=C(N)N)CN=C(N)N.C(=O)(C(F)(F)F)O |
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