| Name | (3S,6S,9S,12S,15S,18S)-18-(4-Aminobutyl)-9-benzyl-3,12-dibutyl-15-(4-hydroxybenzyl)-6-isobutyl-1,4,7,10,13,16-hexaoxo-2,5,8,11,14,17-hexaazanonadecan-19-oic acid trifluoroacetate |
| CAS | 190013-81-1 |
| InChI | InChI=1S/C45H67N7O9S/c1-6-8-17-34(47-28-53)40(55)50-37(25-29(3)4)42(57)52-38(26-31-15-11-10-12-16-31)43(58)48-35(18-9-7-2)41(56)51-39(27-32-20-22-33(54)23-21-32)44(59)49-36(45(60)61)19-13-14-24-46-30(5)62/h10-12,15-16,20-23,28-29,34-39,54H,6-9,13-14,17-19,24-27H2,1-5H3,(H,46,62)(H,47,53)(H,48,58)(H,49,59)(H,50,55)(H,51,56)(H,52,57)(H,60,61)/t34-,35-,36-,37-,38-,39-/m0/s1 |
| InChIKey | OIYKKTPAFPHDDI-BGBFCPIGSA-N |
| Canonical Smiles | [H][C@@](CCCC)(\N=C/O)C(\O)=N/[C@@]([H])(CC(C)C)C(\O)=N\[C@@]([H])(CC1=CC=CC=C1)C(\O)=N\[C@@]([H])(CCCC)C(\O)=N\[C@@]([H])(CC1=CC=C(O)C=C1)C(\O)=N\[C@@]([H])(CCCC\N=C(/C)S)C(O)=O |
| Isomers Smiles | [H][C@@](CCCC)(\N=C/O)C(\O)=N/[C@@]([H])(CC(C)C)C(\O)=N\[C@@]([H])(CC1=CC=CC=C1)C(\O)=N\[C@@]([H])(CCCC)C(\O)=N\[C@@]([H])(CC1=CC=C(O)C=C1)C(\O)=N\[C@@]([H])(CCCC\N=C(/C)S)C(O)=O |
| Molecular Formula | C45H67N7O9S |
| Molar Mass | 882.13 |