Nle(8)-Caerulein(4-10)
[CAS# 25613-79-0]

Identification

• Name: Nle(8)-Caerulein(4-10)
• Synonyms: (3S)-4-[[(1S)-2-Amino-2-Oxo-1-(Phenylmethyl)Ethyl]Amino]-3-[[(2R)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-Amino-3-(4-Sulfooxyphenyl)Propanoyl]Amino]-3-Hydroxy-Butanoyl]Amino]Acetyl]Amino]-3-(1H-Indol-3-Yl)Propanoyl]Amino]Hexanoyl]Amino]-4-Oxo-Butanoic Acid; (3S)-4-[[(1S)-2-Amino-2-Oxo-1-(Phenylmethyl)Ethyl]Amino]-3-[[(2R)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-Amino-1-Oxo-3-(4-Sulfooxyphenyl)Propyl]Amino]-3-Hydroxy-1-Oxobutyl]Amino]-1-Oxoethyl]Amino]-3-(1H-Indol-3-Yl)-1-Oxopropyl]Amino]-1-Oxohexyl]Amino]-4-Oxobutanoic Acid; (3S)-4-[[(1S)-2-Amino-1-(Benzyl)-2-Keto-Ethyl]Amino]-3-[[(2R)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-Amino-3-(4-Sulfoxyphenyl)Propanoyl]Amino]-3-Hydroxy-Butanoyl]Amino]Acetyl]Amino]-3-(1H-Indol-3-Yl)Propanoyl]Amino]Hexanoyl]Amino]-4-Keto-Butyric Acid
• Molecular Formula: C₄₅H₅₇N₉O₁₄S
• Molecular Weight: 980.06
• CAS Registry Number: 25613-79-0
• SMILES: [C@@H](CC1=C[NH]C2=C1C=CC=C2)(NC(CNC([C@@H](NC([C@@H](N)CC3=CC=C(C=C3)O[S](O)(=O)=O)=O)[C@H](O)C)=O)=O)C(=O)N[C@@H](C(N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N)CC4=CC=CC=C4)=O)CCCC
• InChI: 1S/C45H57N9O14S/c1-3-4-13-33(42(61)53-36(22-38(57)58)44(63)52-34(40(47)59)20-26-10-6-5-7-11-26)51-43(62)35(21-28-23-48-32-14-9-8-12-30(28)32)50-37(56)24-49-45(64)39(25(2)55)54-41(60)31(46)19-27-15-17-29(18-16-27)68-69(65,66)67/h5-12,14-18,23,25,31,33-36,39,48,55H,3-4,13,19-22,24,46H2,1-2H3,(H2,47,59)(H,49,64)(H,50,56)(H,51,62)(H,52,63)(H,53,61)(H,54,60)(H,57,58)(H,65,66,67)/t25-,31+,33-,34+,35+,36+,39+/m1/s1
• InChIKey: GZCDGEPFXQGWOW-RMNOTBJOSA-N

Properties

• Density: 1.407g/cm³ (Cal.)