Robustoxin

Structural Information

Molecular Formula

C₂₀₆H₃₁₃N₅₉O₅₉S₉

SMILES

CC[C@H](C)[C@H]1C(=O)N[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[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H]2CSSC[C@H]3C(=O)N[C@H]4CSSC[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[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]5CCCN5C(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC2=O)CCC(=O)N)[C@@H](C)O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O)CC(C)C)CC6=CC=CC=C6)CCCCN)CCCCN)C(=O)O)NC4=O)CCSC)CCCCN)C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N3)CC(=O)O)CCC(=O)O)CC(=O)N)CCCCN)CC7=CNC8=CC=CC=C87)CC(=O)N)CCCNC(=N)N)CCCCN)CCCCN)C)N)CO)CCC(=O)N)CCC(=O)N)CC(=O)N)CC9=CC=C(C=C9)O)CC1=CNC2=CC=CC=C21)C)CC1=CC=C(C=C1)O

InChI

InChI=1S/C206H313N59O59S9/c1-13-101(5)162-200(318)252-133(78-109-50-54-113(270)55-51-109)183(301)229-104(8)168(286)244-136(80-111-86-223-118-40-20-18-38-115(111)118)187(305)246-135(79-110-52-56-114(271)57-53-110)186(304)250-139(83-155(218)276)190(308)240-128(59-63-152(215)273)179(297)239-127(58-62-151(214)272)170(288)225-89-159(280)232-142(91-266)193(311)256-144-95-329-330-96-145-195(313)257-146-94-327-326-92-117(213)169(287)228-103(7)167(285)233-121(43-23-29-68-208)173(291)234-122(44-24-30-69-209)174(292)237-126(48-34-73-222-206(220)221)176(294)249-140(84-156(219)277)191(309)247-137(81-112-87-224-119-41-21-19-39-116(112)119)188(306)253-143(171(289)226-88-157(278)230-120(42-22-28-67-207)172(290)248-138(82-154(217)275)189(307)241-130(61-65-160(281)282)180(298)251-141(85-161(283)284)192(310)255-145)93-328-331-97-147(197(315)260-162)254-177(295)124(46-26-32-71-211)236-181(299)131(66-75-325-12)243-198(316)150-49-35-74-265(150)204(322)148(258-196(146)314)98-332-333-99-149(205(323)324)259-178(296)125(47-27-33-72-212)235-175(293)123(45-25-31-70-210)238-185(303)134(77-108-36-16-15-17-37-108)245-184(302)132(76-100(3)4)231-158(279)90-227-199(317)164(105(9)267)263-201(319)163(102(6)14-2)261-202(320)166(107(11)269)264-203(321)165(106(10)268)262-182(300)129(242-194(144)312)60-64-153(216)274/h15-21,36-41,50-57,86-87,100-107,117,120-150,162-166,223-224,266-271H,13-14,22-35,42-49,58-85,88-99,207-213H2,1-12H3,(H2,214,272)(H2,215,273)(H2,216,274)(H2,217,275)(H2,218,276)(H2,219,277)(H,225,288)(H,226,289)(H,227,317)(H,228,287)(H,229,301)(H,230,278)(H,231,279)(H,232,280)(H,233,285)(H,234,291)(H,235,293)(H,236,299)(H,237,292)(H,238,303)(H,239,297)(H,240,308)(H,241,307)(H,242,312)(H,243,316)(H,244,286)(H,245,302)(H,246,305)(H,247,309)(H,248,290)(H,249,294)(H,250,304)(H,251,298)(H,252,318)(H,253,306)(H,254,295)(H,255,310)(H,256,311)(H,257,313)(H,258,314)(H,259,296)(H,260,315)(H,261,320)(H,262,300)(H,263,319)(H,264,321)(H,281,282)(H,283,284)(H,323,324)(H4,220,221,222)/t101-,102-,103-,104-,105+,106+,107+,117-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,162-,163-,164-,165-,166-/m0/s1

InChIKey

QFRVAFIKGDBGOZ-ZUSLOBLNSA-N

Compound name

(1R,1aR,4S,7S,10S,11aS,13S,14aS,16S,17aS,19S,20aS,22R,23aR,27R,30R,32aS,35R,35aS,38S,38aS,41S,44S,47S,53S,56S,59S,62S,65S,68R,71S,77S,80S,83S,86S,89S,92S,95S,98S)-22-amino-11a,13,16,32a,38,41-hexakis(4-aminobutyl)-7,14a,83-tris(2-amino-2-oxoethyl)-65,77,80-tris(3-amino-3-oxopropyl)-44-benzyl-56,98-bis[(2S)-butan-2-yl]-10-(3-carbamimidamidopropyl)-17a-(2-carboxyethyl)-20a-(carboxymethyl)-53,59,62-tris[(1R)-1-hydroxyethyl]-71-(hydroxymethyl)-86,95-bis[(4-hydroxyphenyl)methyl]-4,89-bis(1H-indol-3-ylmethyl)-19,92-dimethyl-47-(2-methylpropyl)-35a-(2-methylsulfanylethyl)-a,3,6,6a,9,9a,12,12a,15,15a,18,18a,21,21a,28,28a,31a,34a,37,37a,40,43,43a,46,49,52,55,58,61,64,67,70,73,76,79,82,85,88,91,94,97-hentetracontaoxo-3a,4a,24,25,25a,26a,32,33-octathia-2,5,7a,8,10a,11,13a,14,16a,17,19a,20,22a,29,29a,30a,33a,36,36a,39,42,42a,45,48,51,54,57,60,63,66,69,72,75,78,81,84,87,90,93,96,99-hentetracontazapentacyclo[66.37.22.1430,101.227,123.0138,142]tritetracontahectane-35-carboxylic acid

Related CIDs

• CID 56843298