U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry ABSOLUTE
Molecular Formula C195H326N56O53S2.C2H4O2
Molecular Weight 4427.2
Optical Activity UNSPECIFIED
Defined Stereocenters 46 / 46
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of ALTERNATIVE DEFINITION for [STRESSCOPIN ACETATE]

SMILES

CC(O)=O.CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCSC)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)C(N)=O

InChI

InChIKey=PMRJOADBKRPAGX-ZHGCPAQZSA-N
InChI=1S/C195H326N56O53S2.C2H4O2/c1-34-98(18)150(155(207)265)246-171(281)120(61-63-141(200)257)224-160(270)106(26)218-167(277)121(64-71-305-32)226-174(284)124(74-92(6)7)232-180(290)131(81-114-88-210-90-212-114)229-163(273)107(27)219-172(282)132(82-142(201)258)230-162(272)103(23)214-156(266)101(21)213-157(267)102(22)215-166(276)119(60-62-140(199)256)223-159(269)105(25)217-165(275)118(58-49-69-211-195(208)209)225-173(283)123(73-91(4)5)233-181(291)133(83-143(202)259)238-168(278)116(56-44-47-67-197)222-158(268)104(24)216-164(274)115(55-43-46-66-196)221-161(271)108(28)220-190(300)151(99(19)35-2)247-184(294)135(85-145(204)261)240-179(289)129(79-112-51-39-37-40-52-112)237-176(286)126(76-94(10)11)231-175(285)125(75-93(8)9)234-182(292)134(84-144(203)260)239-170(280)122(65-72-306-33)228-191(301)152(100(20)36-3)248-185(295)136(86-146(205)262)243-193(303)154(111(31)255)250-188(298)139-59-50-70-251(139)194(304)149(97(16)17)245-186(296)137(87-147(263)264)241-177(287)127(77-95(12)13)235-187(297)138(89-252)244-178(288)128(78-96(14)15)242-192(302)153(110(30)254)249-183(293)130(80-113-53-41-38-42-54-113)236-169(279)117(57-45-48-68-198)227-189(299)148(206)109(29)253;1-2(3)4/h37-42,51-54,88,90-111,115-139,148-154,252-255H,34-36,43-50,55-87,89,196-198,206H2,1-33H3,(H2,199,256)(H2,200,257)(H2,201,258)(H2,202,259)(H2,203,260)(H2,204,261)(H2,205,262)(H2,207,265)(H,210,212)(H,213,267)(H,214,266)(H,215,276)(H,216,274)(H,217,275)(H,218,277)(H,219,282)(H,220,300)(H,221,271)(H,222,268)(H,223,269)(H,224,270)(H,225,283)(H,226,284)(H,227,299)(H,228,301)(H,229,273)(H,230,272)(H,231,285)(H,232,290)(H,233,291)(H,234,292)(H,235,297)(H,236,279)(H,237,286)(H,238,278)(H,239,280)(H,240,289)(H,241,287)(H,242,302)(H,243,303)(H,244,288)(H,245,296)(H,246,281)(H,247,294)(H,248,295)(H,249,293)(H,250,298)(H,263,264)(H4,208,209,211);1H3,(H,3,4)/t98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109+,110+,111+,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,148-,149-,150-,151-,152-,153-,154-;/m0./s1

HIDE SMILES / InChI

Approval Year