N-({(1R,4S,7S,10S,13S,16S,19S,22S,25R,28S,31R,36R,39S,42S,45S)-31-Amino-7,22-Bis(4-Aminobutyl)-42-(2-Amino-2-Oxoethyl)-39-Benzyl-4-(2-Carboxyethyl)-10,19-Bis(Carboxymethyl)-13-[(1R)-1-Hydroxyethyl]-28 -(Hydroxymethyl)-45-Isobutyl-16-[2-(Methylsulfanyl)Ethyl]-3,6,9,12,15,18,21,24,27,30,38,41,44,47-Tetradecaoxo-33,34,49,50-Tetrathia-2,5,8,11,14,17,20,23,26,29,37,40,43,46-Tetradecaazabicyclo[23.22.4]H Enpentacont-36-Yl}Carbonyl)-L-Histidyl-L-Glutaminyl-L-alpha-Aspartyl-L-Valyl-L-Isoleucyl-L-Tryptophan
[CAS# 126738-34-9]

Identification

• Name: N-({(1R,4S,7S,10S,13S,16S,19S,22S,25R,28S,31R,36R,39S,42S,45S)-31-Amino-7,22-Bis(4-Aminobutyl)-42-(2-Amino-2-Oxoethyl)-39-Benzyl-4-(2-Carboxyethyl)-10,19-Bis(Carboxymethyl)-13-[(1R)-1-Hydroxyethyl]-28 -(Hydroxymethyl)-45-Isobutyl-16-[2-(Methylsulfanyl)Ethyl]-3,6,9,12,15,18,21,24,27,30,38,41,44,47-Tetradecaoxo-33,34,49,50-Tetrathia-2,5,8,11,14,17,20,23,26,29,37,40,43,46-Tetradecaazabicyclo[23.22.4]H Enpentacont-36-Yl}Carbonyl)-L-Histidyl-L-Glutaminyl-L-alpha-Aspartyl-L-Valyl-L-Isoleucyl-L-Tryptophan
• Synonyms: Sarafotoxin S6a
• Molecular Formula: C₁₀₅H₁₅₅N₂₈O₃₄S₅
• Molecular Weight: 2514.85
• CAS Registry Number: 126738-34-9
• SMILES: CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC3=CNC=N3)NC(=O)[C@@H]4CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H]5CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N4)CC6=CC=CC=C6)CC(=O)N)CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC5=O)CCCCN)CC(=O)O)CCSC)[C@@H](C)O)CC(=O)O)CCCCN)CCC(=O)O)CO)N
• InChI: 1S/C105H156N28O34S5/c1-9-51(6)83(103(164)126-71(105(166)167)35-54-41-112-58-22-14-13-21-56(54)58)132-102(163)82(50(4)5)131-97(158)70(40-81(144)145)124-88(149)61(25-27-76(109)136)117-93(154)66(36-55-42-111-48-113-55)121-101(162)75-45-170-169-44-57(108)85(146)127-72(43-134)98(159)130-73-46-171-172-47-74(100(161)119-64(33-49(2)3)91(152)122-67(37-77(110)137)94(155)120-65(92(153)129-75)34-53-19-11-10-12-20-53)128-89(150)62(26-28-78(138)139)116-86(147)59(23-15-17-30-106)114-96(157)69(39-80(142)143)125-104(165)84(52(7)135)133-90(151)63(29-32-168-8)118-95(156)68(38-79(140)141)123-87(148)60(115-99(73)160)24-16-18-31-107/h10-14,19-22,41-42,48-52,57,59-75,82-84,112,134-135H,9,15-18,23-40,43-47,106-108H2,1-8H3,(H2,109,136)(H2,110,137)(H,111,113)(H,114,157)(H,115,160)(H,116,147)(H,117,154)(H,118,156)(H,119,161)(H,120,155)(H,121,162)(H,122,152)(H,123,148)(H,124,149)(H,125,165)(H,126,164)(H,127,146)(H,128,150)(H,129,153)(H,130,159)(H,131,158)(H,132,163)(H,133,151)(H,138,139)(H,140,141)(H,142,143)(H,144,145)(H,166,167)/t51-,52+,57-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,82-,83-,84-/m0/s1
• InChIKey: BOQKWORWRAYXSI-SQCNKGOOSA-N

Properties

• Density: 1.3±0.1g/cm³ (Cal.)
• Boiling point: 2591.7±65.0°C at 760 mmHg (Cal.)
• Flash point: 1521.2±34.3°C (Cal.)
• Refractive index: 1.557 (Cal.)
• solubility: Soluble to 1 mg/ml in water