IUPAC Name
3-[(aS,1R,3aS,4S,6aS,7R,9aS,10S,12aS,13S,16S,19S,22S,28S,31R,34S,37S,40S,46S,52S,55S,58S,61R,67S,70S,73R,76S,79S,82S,88S,91S,94R,97S)-34-(4-aminobutyl)-40-(2-amino-2-oxoethyl)-58-benzyl-82-[(2S)-butan-2-yl]-16,37,76-tris(3-carbamimidamidopropyl)-10,13,22,46-tetrakis(carboxymethyl)-4,55,70,97-tetrakis[(1R)-1-hydroxyethyl]-3a,19-bis(hydroxymethyl)-a-[(4-hydroxyphenyl)methyl]-6a,9a-dimethyl-12a,28-bis(2-methylpropyl)-1a,2,4a,5,7a,8,10a,11,13a,14,16a,17,20,23,26,29,32,35,38,41,44,47,53,56,59,62,65,68,71,74,77,80,83,89,92,95,98-heptatriacontaoxo-79,91-di(propan-2-yl)-19a,20a,23a,24a,27a,28a-hexathia-2a,3,5a,6,8a,9,11a,12,14a,15,17a,18,21,24,27,30,33,36,39,42,45,48,54,57,60,63,66,69,72,75,78,81,84,90,93,96,99-heptatriacontazahexacyclo[59.56.4.47,73.431,94.048,52.084,88]nonacosahectan-67-yl]propanoic acid
Synonyms
cyclo[Ala-Ala-Leu-Gly-Cys(1)-Thr-Cys(2)-Asp-Asp-Arg-Ser-Asp-Gly-Leu-Cys(3)-Lys-Arg-Asn-Gly-Asp-Pro-Thr-Phe-Cys(1)-Gly-Glu-Thr-Cys(2)-Arg-Val-Ile-Pro-Val-Cys(3)-Thr-Tyr-Ser]; (cyclo)-AALGC(1)TC(2)DDRSDGLC(3)KRNGDPTFC(1)GETC(2)RVIPVC(3)TYS-(cyclo); cyclo[L-alanyl-L-alanyl-L-leucyl-glycyl-L-cysteinyl-L-threonyl-L-cysteinyl-L-alpha-aspartyl-L-alpha-aspartyl-L-arginyl-L-seryl-L-alpha-aspartyl-glycyl-L-leucyl-L-cysteinyl-L-lysyl-L-arginyl-L-asparagyl-glycyl-L-alpha-aspartyl-L-prolyl-L-threonyl-L-phenylalanyl-L-cysteinyl-glycyl-L-alpha-glutamyl-L-threonyl-L-cysteinyl-L-arginyl-L-valyl-L-isoleucyl-L-prolyl-L-valyl-L-cysteinyl-L-threonyl-L-tyrosyl-L-seryl] (5->24),(7->28),(15->34)-tris(disulfide)
Appearance
Lyophilized Powder
Sequence
cyclo{GDPTFCGETCRVIPVCTYSAALGCTCDDRSDGLCKRN} (Disulfide bridge: Cys6-Cys24, Cys10-Cys26, Cys16-Cys34)
Solubility
Soluble in Methanol
InChI
InChI=1S/C159H248N48O55S6/c1-17-73(10)119-156(262)207-47-27-35-106(207)147(253)200-117(71(6)7)149(255)196-104-68-268-265-65-101-142(248)183-83(30-21-22-42-160)130(236)181-84(31-23-43-168-157(162)163)131(237)186-92(52-107(161)215)127(233)172-59-110(218)179-96(56-116(228)229)155(261)206-46-26-34-105(206)148(254)205-123(79(16)213)152(258)190-90(50-80-28-19-18-20-29-80)137(243)194-99-63-263-264-64-100(180-111(219)60-171-126(232)88(48-69(2)3)185-125(231)75(12)175-124(230)74(11)176-140(246)97(61-208)193-136(242)91(51-81-36-38-82(214)39-37-81)191-151(257)120(76(13)210)204-146(104)252)145(251)203-122(78(15)212)154(260)198-103(67-267-266-66-102(143(249)184-86(33-25-45-170-159(166)167)133(239)199-118(72(8)9)150(256)201-119)197-153(259)121(77(14)211)202-134(240)87(40-41-112(220)221)177-108(216)57-174-129(99)235)144(250)189-95(55-115(226)227)139(245)188-94(54-114(224)225)138(244)182-85(32-24-44-169-158(164)165)132(238)192-98(62-209)141(247)187-93(53-113(222)223)128(234)173-58-109(217)178-89(49-70(4)5)135(241)195-101/h18-20,28-29,36-39,69-79,83-106,117-123,208-214H,17,21-27,30-35,40-68,160H2,1-16H3,(H2,161,215)(H,171,232)(H,172,233)(H,173,234)(H,174,235)(H,175,230)(H,176,246)(H,177,216)(H,178,217)(H,179,218)(H,180,219)(H,181,236)(H,182,244)(H,183,248)(H,184,249)(H,185,231)(H,186,237)(H,187,247)(H,188,245)(H,189,250)(H,190,258)(H,191,257)(H,192,238)(H,193,242)(H,194,243)(H,195,241)(H,196,255)(H,197,259)(H,198,260)(H,199,239)(H,200,253)(H,201,256)(H,202,240)(H,203,251)(H,204,252)(H,205,254)(H,220,221)(H,222,223)(H,224,225)(H,226,227)(H,228,229)(H4,162,163,168)(H4,164,165,169)(H4,166,167,170)/t73-,74-,75-,76+,77+,78+,79+,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,117-,118-,119-,120-,121-,122-,123-/m0/s1
InChI Key
CFRTULIKXDWFLG-AGMMIYIUSA-N
Canonical SMILES
CCC(C)C1C(=O)N2CCCC2C(=O)NC(C(=O)NC3CSSCC4C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)N5CCCC5C(=O)NC(C(=O)NC(C(=O)NC6CSSCC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)N1)C(C)C)CCCNC(=N)N)NC(=O)C(NC(=O)C(NC(=O)CNC6=O)CCC(=O)O)C(C)O)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)N4)CC(C)C)CC(=O)O)CO)CCCNC(=N)N)CC(=O)O)CC(=O)O)C(C)O)NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC3=O)C(C)O)CC7=CC=C(C=C7)O)CO)C)C)CC(C)C)CC8=CC=CC=C8)C(C)O)CC(=O)O)CC(=O)N)CCCNC(=N)N)CCCCN)C(C)C
