Scyliorhinin I
[CAS# 103425-21-4]

Identification

• Name: Scyliorhinin I
• Synonyms: (3S)-3-[[(2S)-2-[[(2S)-6-Amino-2-[[(2S)-2-Aminopropanoyl]Amino]Hexanoyl]Amino]-3-Phenyl-Propanoyl]Amino]-4-[[(1S)-5-Amino-1-[[(1S)-2-[[(1S)-2-[[2-[[(1S)-1-[[(1S)-1-Carbamoyl-3-Methylsulfanyl-Propyl]Carbamoyl]-3-Methyl-Butyl]Amino]-2-Oxo-Ethyl]Amino]-1-[(4-Hydroxyphenyl)Methyl]-2-Oxo-Ethyl]Amino]-2-Oxo-1-(Phenylmethyl)Ethyl]Carbamoyl]Pentyl]Amino]-4-Oxo-Butanoic Acid; (3S)-3-[[(2S)-2-[[(2S)-6-Amino-2-[[(2S)-2-Amino-1-Oxopropyl]Amino]-1-Oxohexyl]Amino]-1-Oxo-3-Phenylpropyl]Amino]-4-[[(1S)-5-Amino-1-[[[(1S)-2-[[(1S)-2-[[2-[[(1S)-1-[[[(1S)-1-Carbamoyl-3-(Methylthio)Propyl]Amino]-Oxomethyl]-3-Methylbutyl]Amino]-2-Oxoethyl]Amino]-1-[(4-Hydroxyphenyl)Methyl]-2-Oxoethyl]Amino]-2-Oxo-1-(Phenylmethyl)Ethyl]Amino]-Oxomethyl]Pentyl]Amino]-4-Oxobutanoic Acid; (3S)-3-[[(2S)-2-[[(2S)-2-(Alanylamino)-6-Amino-Hexanoyl]Amino]-3-Phenyl-Propanoyl]Amino]-4-[[(1S)-5-Amino-1-[[(1S)-1-(Benzyl)-2-[[(1S)-2-[[2-[[(1S)-1-[[(1S)-1-Carbamoyl-3-(Methylthio)Propyl]Carbamoyl]-3-Methyl-Butyl]Amino]-2-Keto-Ethyl]Amino]-1-(4-Hydroxybenzyl)-2-Keto-Ethyl]Amino]-2-Keto-Ethyl]Carbamoyl]Pentyl]Amino]-4-Keto-Butyric Acid
• Molecular Formula: C₅₉H₈₇N₁₃O₁₃S
• Molecular Weight: 1218.48
• CAS Registry Number: 103425-21-4
• SMILES: [C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)C)CCCCN)CC1=CC=CC=C1)CC(=O)O)CCCCN)(C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N)CCSC)CC(C)C)CC2=CC=C(O)C=C2)CC3=CC=CC=C3
• InChI: 1S/C59H87N13O13S/c1-35(2)29-44(56(82)66-41(51(63)77)25-28-86-4)65-49(74)34-64-53(79)45(32-39-21-23-40(73)24-22-39)69-57(83)46(30-37-15-7-5-8-16-37)71-55(81)43(20-12-14-27-61)68-59(85)48(33-50(75)76)72-58(84)47(31-38-17-9-6-10-18-38)70-54(80)42(19-11-13-26-60)67-52(78)36(3)62/h5-10,15-18,21-24,35-36,41-48,73H,11-14,19-20,25-34,60-62H2,1-4H3,(H2,63,77)(H,64,79)(H,65,74)(H,66,82)(H,67,78)(H,68,85)(H,69,83)(H,70,80)(H,71,81)(H,72,84)(H,75,76)/t36-,41-,42-,43-,44-,45-,46-,47-,48-/m0/s1
• InChIKey: LSFZLJJVGIYLDA-SRYPMHJGSA-N

Properties

• Density: 1.265g/cm³ (Cal.)
• Boiling point: 1590.235°C at 760 mmHg (Cal.)
• Flash point: 915.541°C (Cal.)