Tertiapin Q, blocker of inward-rectifier r K+ channels

Key facts

CAS number

252198-49-5

Purity

>95%

Form

Solid

form

Molecular weight

2295.8 Da

Molecular formula

C₁₀₀H₁₆₃N₃₁O₂₃S₄

PubChem

92131436

Nature

Synthetic

Solubility

Soluble in water

Biochemical name

tertiapin-Q

Canonical smiles

CCC(C)C1C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)NC3CSSCC(C(=O)NC(C(=O)NC(CSSCC(NC(=O)C(NC(=O)C(NC(=O)C(NC3=O)CC4=CNC5=CC=CC=C54)CCCCN)CCCCN)C(=O)NCC(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)N)C(=O)NC(C(=O)N1)CC(=O)N)CC(=O)N)NC(=O)C(CC(C)C)NC(=O)C(C)N)CCC(=

Isomeric smiles

CC[C@H](C)[C@H]1C(=O)NC(C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H]3CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC3=O)CC4=CNC5=CC=CC=C54)CCCCN)CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N)C(=O)N[C@H](C(=O)N1)CC(=O)N)CC(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N)CCC(=O)N)CC6=CNC=N6)[C@@H](C)CC)[C@@H](C)CC

InChi

InChI=1S/C100H163N31O23S4/c1-10-52(6)79-98(152)129-80(53(7)11-2)99(153)130-81(54(8)12-3)100(154)131-37-23-30-74(131)97(151)123-67(40-57-44-110-50-113-57)91(145)118-64(31-32-75(106)132)88(142)125-71-47-157-158-48-72(126-89(143)65(38-51(4)5)119-83(137)55(9)105)95(149)121-68(41-76(107)133)92(146)127-73(96(150)122-69(42-77(108)134)93(147)128-79)49-156-155-46-70(84(138)112-45-78(135)114-61(27-16-20-34-102)85(139)115-60(82(109)136)26-15-19-33-101)124-87(141)63(29-18-22-36-104)116-86(140)62(28-17-21-35-103)117-90(144)66(120-94(71)148)39-56-43-111-59-25-14-13-24-58(56)59/h13-14,24-25,43-44,50-55,60-74,79-81,111H,10-12,15-23,26-42,45-49,101-105H2,1-9H3,(H2,106,132)(H2,107,133)(H2,108,134)(H2,109,136)(H,110,113)(H,112,138)(H,114,135)(H,115,139)(H,116,140)(H,117,144)(H,118,145)(H,119,137)(H,120,148)(H,121,149)(H,122,150)(H,123,151)(H,124,141)(H,125,142)(H,126,143)(H,127,146)(H,128,147)(H,129,152)(H,130,153)/t52-,53-,54-,55-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,79-,80?,81-/m0/s1

InChiKey

GYOKDEHVCCTTJF-VJPNZKQTSA-N

IUPAC Name

(1R,4S,7S,10S,16S,22S,25S,28R,33R,36S,39S,42S,49R,52S)-36,39-bis(4-aminobutyl)-N-[2-[[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-25,52-bis(2-amino-2-oxoethyl)-4-(3-amino-3-oxopropyl)-49-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-16,19,22-tris[(2S)-butan-2-yl]-7-(1H-imidazol-4-ylmethyl)-42-(1H-indol-3-ylmethyl)-3,6,9,15,18,21,24,27,35,38,41,44,50,53-tetradecaoxo-30,31,46,47-tetrathia-2,5,8,14,17,20,23,26,34,37,40,43,51,54-tetradecazatricyclo[26.16.10.010,14]tetrapentacontane-33-carboxamide