beta-Casomorphin 11
[CAS# 101554-61-4]

Identification

• Name: beta-Casomorphin 11
• Synonyms: (2S)-2-[[(2S)-2-[[(2S)-4-Amino-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-1-[2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-Amino-3-(4-Hydroxyphenyl)Propanoyl]Pyrrolidine-2-Carbonyl]Amino]-3-Phenyl-Propanoyl]Pyrrolidine-2-Carbonyl]Amino]Acetyl]Pyrrolidine-2-Carbonyl]Amino]-3-Methyl-Pentanoyl]Pyrrolidine-2-Carbonyl]Amino]-4-Oxo-Butanoyl]Amino]-3-Hydroxy-Propanoyl]Amino]-4-Methyl-Pentanoic Acid; (2S)-2-[[(2S)-2-[[(2S)-4-Amino-2-[[[(2S)-1-[(2S,3S)-2-[[[(2S)-1-[2-[[[(2S)-1-[(2S)-2-[[[(2S)-1-[(2S)-2-Amino-3-(4-Hydroxyphenyl)-1-Oxopropyl]-2-Pyrrolidinyl]-Oxomethyl]Amino]-1-Oxo-3-Phenylpropyl]-2-Pyrrolidinyl]-Oxomethyl]Amino]-1-Oxoethyl]-2-Pyrrolidinyl]-Oxomethyl]Amino]-3-Methyl-1-Oxopentyl]-2-Pyrrolidinyl]-Oxomethyl]Amino]-1,4-Dioxobutyl]Amino]-3-Hydroxy-1-Oxopropyl]Amino]-4-Methylpentanoic Acid; (2S)-2-[[(2S)-2-[[(2S)-4-Amino-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-1-[2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-Amino-3-(4-Hydroxyphenyl)Propanoyl]Pyrrolidine-2-Carbonyl]Amino]-3-Phenyl-Propanoyl]Pyrrolidine-2-Carbonyl]Amino]Acetyl]Pyrrolidine-2-Carbonyl]Amino]-3-Methyl-Pentanoyl]Pyrrolidine-2-Carbonyl]Amino]-4-Keto-Butanoyl]Amino]-3-Hydroxy-Propanoyl]Amino]-4-Methyl-Valeric Acid
• Molecular Formula: C₅₉H₈₄N₁₂O₁₅
• Molecular Weight: 1201.38
• CAS Registry Number: 101554-61-4
• SMILES: [C@@H](N)(C(=O)N5[C@H](C(=O)N[C@H](C(=O)N3[C@H](C(=O)NCC(=O)N2[C@H](C(=O)N[C@H](C(=O)N1[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(C)C)CO)CC(=O)N)CCC1)[C@@H](C)CC)CCC2)CCC3)CC4=CC=CC=C4)CCC5)CC6=CC=C(C=C6)O
• InChI: 1S/C59H84N12O15/c1-5-34(4)49(58(84)71-26-12-18-46(71)53(79)63-39(30-47(61)74)50(76)66-42(32-72)51(77)65-41(59(85)86)27-33(2)3)67-55(81)44-16-9-23-68(44)48(75)31-62-52(78)43-15-10-25-70(43)57(83)40(29-35-13-7-6-8-14-35)64-54(80)45-17-11-24-69(45)56(82)38(60)28-36-19-21-37(73)22-20-36/h6-8,13-14,19-22,33-34,38-46,49,72-73H,5,9-12,15-18,23-32,60H2,1-4H3,(H2,61,74)(H,62,78)(H,63,79)(H,64,80)(H,65,77)(H,66,76)(H,67,81)(H,85,86)/t34-,38-,39-,40-,41-,42-,43-,44-,45-,46-,49-/m0/s1
• InChIKey: LGPVSBODEPGJNA-XPPITOOHSA-N

Properties

• Density: 1.338g/cm³ (Cal.)
• Boiling point: 1568.851°C at 760 mmHg (Cal.)
• Flash point: 902.608°C (Cal.)