2-({[21-Amino-13-(2-ammonio-2-oxoethyl)-27-(2-carboxylatoethyl)-30-(4-hydroxybenzyl)-44-(1-hydroxyethyl)-4-methyl-3,6,12,15,22,25,28,31,40,43,46,51-dodecaoxo-18,19,35,36,48,49-hexathia-2,5,11,14,23,26 ,29,32,39,42,45,52-dodecaazatetracyclo[22.22.4.2^16,33.0^7,11]dopentacont-38-yl]carbonyl}amino)-3-(4-hydroxyphenyl)propanoate

More details:

• Systematic name

  2-({[21-Amino-13-(2-ammonio-2-oxoethyl)-27-(2-carboxylatoethyl)-30-(4-hydroxybenzyl)-44-(1-hydroxyethyl)-4-methyl-3,6,12,15,22,25,28,31,40,43,46,51-dodecaoxo-18,19,35,36,48,49-hexathia-2,5,11,14,23,26 ,29,32,39,42,45,52-dodecaazatetracyclo[22.22.4.2~16,33~.0~7,11~]dopentacont-38-yl]carbonyl}amino)-3-(4-hydroxyphenyl)propanoate

• SMILES

  C[C@@H]1C(=N[C@@H]2CSSC[C@H]3C(=N[C@H](C(=N[C@H](C(=N[C@H](CSSC[C@H](N=C(CN=C([C@H](N=C2O)[C@H](C)O)O)O)C(=N[C@H](Cc4ccc(cc4)O)C(=O)[O-])O)C(=N[C@@H](CSSC[C@@H](C(=N3)O)N)C(=N[C@H](C(=O)N5CCC[C@@H]5C(=N1)O)CC(=[NH2+])O)O)O)O)Cc6ccc(cc6)O)O)CCC(=O)[O-])O)O

• Std. InChi

  InChI=1S/C59H79N15O21S6/c1-26-47(82)69-41-25-101-99-22-38-52(87)65-33(13-14-45(80)81)49(84)66-34(16-28-5-9-30(76)10-6-28)50(85)71-40(54(89)72-39(23-97-96-20-32(60)48(83)70-38)53(88)67-35(18-43(61)78)58(93)74-15-3-4-42(74)56(91)63-26)24-100-98-21-37(64-44(79)19-62-57(92)46(27(2)75)73-55(41)90)51(86)68-36(59(94)95)17-29-7-11-31(77)12-8-29/h5-12,26-27,32-42,46,75-77H,3-4,13-25,60H2,1-2H3,(H2,61,78)(H,62,92)(H,63,91)(H,64,79)(H,65,87)(H,66,84)(H,67,88)(H,68,86)(H,69,82)(H,70,83)(H,71,85)(H,72,89)(H,73,90)(H,80,81)(H,94,95)/p-1

• Std. InChIKey

  KXGCNMMJRFDFNR-UHFFFAOYSA-M

• Cite this record

  CSID:21234843, http://www.chemspider.com/Chemical-Structure.21234843.html (accessed 17:05, Apr 24, 2024)