Cerulein 7
[CAS# 20994-86-9]

Identification

• Name: Cerulein 7
• Synonyms: (3S)-4-[[(1S)-2-Amino-2-Oxo-1-(Phenylmethyl)Ethyl]Amino]-3-[[(2S)-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]-4-Methylsulfanyl-Butanoyl]Amino]-4-Oxo-Butanoic Acid; (3S)-4-[[(1S)-2-Amino-2-Oxo-1-(Phenylmethyl)Ethyl]Amino]-3-[[(2S)-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]-4-(Methylthio)-1-Oxobutyl]Amino]-4-Oxobutanoic Acid; (3S)-4-[[(1S)-2-Amino-1-(Benzyl)-2-Keto-Ethyl]Amino]-3-[[(2S)-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]-4-(Methylthio)Butanoyl]Amino]-4-Keto-Butyric Acid
• Molecular Formula: C₄₄H₅₅N₉O₁₄S₂
• Molecular Weight: 998.09
• CAS Registry Number: 20994-86-9
• SMILES: [C@H](C(=O)N[C@H](C(=O)N[C@H](C(N)=O)CC1=CC=CC=C1)CC(O)=O)(NC([C@H](CC2=C[NH]C3=C2C=CC=C3)NC(CNC([C@@H](NC([C@@H](N)CC4=CC=C(C=C4)O[S](O)(=O)=O)=O)[C@@H](C)O)=O)=O)=O)CCSC
• InChI: 1S/C44H55N9O14S2/c1-24(54)38(53-40(59)30(45)18-26-12-14-28(15-13-26)67-69(64,65)66)44(63)48-23-36(55)49-34(20-27-22-47-31-11-7-6-10-29(27)31)42(61)50-32(16-17-68-2)41(60)52-35(21-37(56)57)43(62)51-33(39(46)58)19-25-8-4-3-5-9-25/h3-15,22,24,30,32-35,38,47,54H,16-21,23,45H2,1-2H3,(H2,46,58)(H,48,63)(H,49,55)(H,50,61)(H,51,62)(H,52,60)(H,53,59)(H,56,57)(H,64,65,66)/t24-,30+,32+,33+,34+,35+,38+/m1/s1
• InChIKey: SOFCPCAYNWWFGV-VSBHASARSA-N

Properties

• Density: 1.438g/cm³ (Cal.)