alpha-Conotoxin SI
[CAS# 115797-06-3]

Identification

• Name: alpha-Conotoxin SI
• Synonyms: 1-[(2S)-4-Amino-2-[[(2R)-2-[[(2R)-2-[[(2S,3S)-2-Amino-3-Methyl-Pentanoyl]Amino]-3-Sulfanyl-Propanoyl]Amino]-3-Sulfanyl-Propanoyl]Amino]-4-Oxo-Butanoyl]-N-[(1S)-2-[[(1R)-2-[[2-[(2S)-2-[[(1S)-5-Amino-1-[[(1S)-2-[[(1S)-2-[[(1R)-2-Amino-2-Oxo-1-(Sulfanylmethyl)Ethyl]Amino]-1-(Hydroxymethyl)-2-Oxo-Ethyl]Amino]-1-[(4-Hydroxyphenyl)Methyl]-2-Oxo-Ethyl]Carbamoyl]Pentyl]Carbamoyl]Pyrrolidin-1-Yl]-2-Oxo-Ethyl]Amino]-2-Oxo-1-(Sulfanylmethyl)Ethyl]Amino]-1-Methyl-2-Oxo-Ethyl]Pyrrolidine-2-Carboxamide; N-[(1S)-2-[[(1R)-2-[[2-[(2S)-2-[[[(1S)-5-Amino-1-[[[(1S)-2-[[(1S)-2-[[(1R)-2-Amino-1-(Mercaptomethyl)-2-Oxoethyl]Amino]-1-(Hydroxymethyl)-2-Oxoethyl]Amino]-1-[(4-Hydroxyphenyl)Methyl]-2-Oxoethyl]Amino]-Oxomethyl]Pentyl]Amino]-Oxomethyl]-1-Pyrrolidinyl]-2-Oxoethyl]Amino]-1-(Mercaptomethyl)-2-Oxoethyl]Amino]-1-Methyl-2-Oxoethyl]-1-[(2S)-4-Amino-2-[[(2R)-2-[[(2R)-2-[[(2S,3S)-2-Amino-3-Methyl-1-Oxopentyl]Amino]-3-Mercapto-1-Oxopropyl]Amino]-3-Mercapto-1-Oxopropyl]Amino]-1,4-Dioxobutyl]-2-Pyrrolidinecarboxamide; N-[(1S)-2-[[(1R)-2-[[2-[(2S)-2-[[(1S)-5-Amino-1-[[(1S)-2-[[(1S)-2-[[(1R)-2-Amino-2-Keto-1-(Mercaptomethyl)Ethyl]Amino]-2-Keto-1-Methylol-Ethyl]Amino]-1-(4-Hydroxybenzyl)-2-Keto-Ethyl]Carbamoyl]Pentyl]Carbamoyl]Pyrrolidin-1-Yl]-2-Keto-Ethyl]Amino]-2-Keto-1-(Mercaptomethyl)Ethyl]Amino]-2-Keto-1-Methyl-Ethyl]-1-[(2S)-4-Amino-2-[[(2R)-2-[[(2R)-2-[[(2S,3S)-2-Amino-3-Methyl-Pentanoyl]Amino]-3-Mercapto-Propanoyl]Amino]-3-Mercapto-Propanoyl]Amino]-4-Keto-Butanoyl]Pyrrolidine-2-Carboxamide
• Molecular Formula: C₅₅H₈₈N₁₆O₁₆S₄
• Molecular Weight: 1357.64
• CAS Registry Number: 115797-06-3
• SMILES: [C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)[C@H](CC)C)CS)CS)(C(=O)N3C(C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N2[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)CS)CO)CC1=CC=C(O)C=C1)CCCCN)CCC2)CS)C)CCC3)CC(=O)N
• InChI: 1S/C55H88N16O16S4/c1-4-27(2)43(58)54(86)69-38(26-91)51(83)68-37(25-90)50(82)64-33(20-41(57)74)55(87)71-18-8-11-40(71)52(84)61-28(3)45(77)67-36(24-89)46(78)60-21-42(75)70-17-7-10-39(70)53(85)62-31(9-5-6-16-56)47(79)63-32(19-29-12-14-30(73)15-13-29)48(80)65-34(22-72)49(81)66-35(23-88)44(59)76/h12-15,27-28,31-40,43,72-73,88-91H,4-11,16-26,56,58H2,1-3H3,(H2,57,74)(H2,59,76)(H,60,78)(H,61,84)(H,62,85)(H,63,79)(H,64,82)(H,65,80)(H,66,81)(H,67,77)(H,68,83)(H,69,86)/t27-,28-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40?,43-/m0/s1
• InChIKey: HZTKBXVGWKXCPU-DTTUQCIZSA-N

Properties

• Density: 1.369g/cm³ (Cal.)
• Boiling point: 1765.288°C at 760 mmHg (Cal.)
• Flash point: 1021.409°C (Cal.)