(3S)-3-{[(2S,3R)-2-({(2S)-4-Ammonio-2-[(6-methylheptanoyl)amino]butanoyl}amino)-3-hydroxybutanoyl]amino}-4-oxo-4-({(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-ammonioethyl)-3-[(1R)-1-hydroxyethyl]-12,15- diisobutyl-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptaazacyclotricosan-21-yl}amino)-1-butanaminium sulfate (2:5)

More details:

• Systematic name

  (3S)-3-{[(2S,3R)-2-({(2S)-4-Ammonio-2-[(6-methylheptanoyl)amino]butanoyl}amino)-3-hydroxybutanoyl]amino}-4-oxo-4-({(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-ammonioethyl)-3-[(1R)-1-hydroxyethyl]-12,15- diisobutyl-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptaazacyclotricosan-21-yl}amino)-1-butanaminium sulfate (2:5)

• SMILES

  C[C@H]([C@H]1C(=O)NCC[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)CC[NH3+])CC[NH3+])CC(C)C)CC(C)C)CC[NH3+])NC(=O)[C@H](CC[NH3+])NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC[NH3+])NC(=O)CCCCC(C)C)O.C[C@H]([C@H]1C(=O)NCC[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)CC[NH3+])CC[NH3+])CC(C)C)CC(C)C)CC[NH3+])NC(=O)[C@H](CC[NH3+])NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC[NH3+])NC(=O)CCCCC(C)C)O.[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-]

• Std. InChi

  InChI=1S/2C52H98N16O13.5H2O4S/c2*1-27(2)11-9-10-12-40(71)59-32(13-19-53)47(76)68-42(31(8)70)52(81)64-35(16-22-56)44(73)63-37-18-24-58-51(80)41(30(7)69)67-48(77)36(17-23-57)61-43(72)33(14-20-54)62-49(78)38(25-28(3)4)66-50(79)39(26-29(5)6)65-45(74)34(15-21-55)60-46(37)75;5*1-5(2,3)4/h2*27-39,41-42,69-70H,9-26,53-57H2,1-8H3,(H,58,80)(H,59,71)(H,60,75)(H,61,72)(H,62,78)(H,63,73)(H,64,81)(H,65,74)(H,66,79)(H,67,77)(H,68,76);5*(H2,1,2,3,4)/t2*30-,31-,32+,33+,34+,35+,36+,37+,38+,39-,41+,42+;;;;;/m11...../s1

• Std. InChIKey

  ARWLUFSLVSQRNF-WQZLNJOZSA-N

• Cite this record

  CSID:26331707, http://www.chemspider.com/Chemical-Structure.26331707.html (accessed 15:57, Apr 29, 2024)