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CAT No:PI-008
CAS No:182153-96-4
Synonyms/Alias:BIM-23190, BDBM85051
Chemical Name:(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-7-ethyl-19-[[(2R)-2-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]acetyl]amino]-3-phenylpropanoyl]amino]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
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M.F/Formula | C57H79N13O12S2 |
M.W/Mr. | 1202.5 |
InChI | InChI=1S/C57H79N13O12S2/c1-3-40-51(76)66-47(57(82)68-49(34(2)72)50(59)75)33-84-83-32-46(67-53(78)43(27-35-11-5-4-6-12-35)61-48(74)31-70-23-21-69(22-24-70)25-26-71)56(81)64-44(28-36-16-18-38(73)19-17-36)54(79)65-45(29-37-30-60-41-14-8-7-13-39(37)41)55(80)63-42(52(77)62-40)15-9-10-20-58/h4-8,11-14,16-19,30,34,40,42-47,49,60,71-73H,3,9-10,15,20-29,31-33,58H2,1-2H3,(H2,59,75)(H,61,74)(H,62,77)(H,63,80)(H,64,81)(H,65,79)(H,66,76)(H,67,78)(H,68,82)/t34-,40+,42+,43-,44+,45-,46+,47+,49+/m1/s1 |
InChI Key | YIGPOHXLINPVGT-CVGVOFIUSA-N |
Canonical SMILES | CCC1C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)NC(=O)C(CC5=CC=CC=C5)NC(=O)CN6CCN(CC6)CCO)C(=O)NC(C(C)O)C(=O)N |
Isomeric SMILES | CC[C@H]1C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)NC(=O)[C@@H](CC5=CC=CC=C5)NC(=O)CN6CCN(CC6)CCO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N |
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