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

Details

Stereochemistry ABSOLUTE
Molecular Formula C194H318N62O62S
Molecular Weight 4543.044
Optical Activity UNSPECIFIED
Defined Stereocenters 40 / 40
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of NO_NAME

SMILES

CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](C)NC(=O)[C@@H](N)CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC3=CC=C(O)C=C3)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](C)C(N)=O

InChI

InChIKey=SWEGJMYGUAVJNM-HZHHQLMMSA-N
InChI=1S/C194H318N62O62S/c1-21-95(13)151(254-157(285)100(18)223-174(302)130(81-148(278)279)239-156(284)98(16)222-158(286)107(197)76-103-42-46-105(262)47-43-103)189(317)247-127(77-102-34-24-23-25-35-102)181(309)256-153(101(19)261)190(318)248-129(80-142(204)270)180(308)252-135(89-260)185(313)243-126(78-104-44-48-106(263)49-45-104)178(306)231-112(40-32-69-216-193(210)211)163(291)230-110(37-27-29-66-196)173(301)253-150(94(11)12)187(315)246-122(72-90(3)4)161(289)220-85-145(273)225-115(51-58-137(199)265)166(294)241-125(75-93(9)10)177(305)251-132(86-257)183(311)224-99(17)155(283)227-111(39-31-68-215-192(208)209)162(290)229-109(36-26-28-65-195)165(293)240-124(74-92(7)8)176(304)242-123(73-91(5)6)175(303)236-119(54-61-140(202)268)171(299)245-131(82-149(280)281)182(310)255-152(96(14)22-2)188(316)238-121(64-71-319-20)172(300)250-133(87-258)184(312)232-113(41-33-70-217-194(212)213)164(292)234-117(52-59-138(200)266)168(296)233-114(50-57-136(198)264)160(288)219-84-144(272)226-116(55-62-146(274)275)167(295)249-134(88-259)186(314)244-128(79-141(203)269)179(307)237-118(53-60-139(201)267)169(297)235-120(56-63-147(276)277)170(298)228-108(38-30-67-214-191(206)207)159(287)218-83-143(271)221-97(15)154(205)282/h23-25,34-35,42-49,90-101,107-135,150-153,257-263H,21-22,26-33,36-41,50-89,195-197H2,1-20H3,(H2,198,264)(H2,199,265)(H2,200,266)(H2,201,267)(H2,202,268)(H2,203,269)(H2,204,270)(H2,205,282)(H,218,287)(H,219,288)(H,220,289)(H,221,271)(H,222,286)(H,223,302)(H,224,311)(H,225,273)(H,226,272)(H,227,283)(H,228,298)(H,229,290)(H,230,291)(H,231,306)(H,232,312)(H,233,296)(H,234,292)(H,235,297)(H,236,303)(H,237,307)(H,238,316)(H,239,284)(H,240,293)(H,241,294)(H,242,304)(H,243,313)(H,244,314)(H,245,299)(H,246,315)(H,247,317)(H,248,318)(H,249,295)(H,250,300)(H,251,305)(H,252,308)(H,253,301)(H,254,285)(H,255,310)(H,256,309)(H,274,275)(H,276,277)(H,278,279)(H,280,281)(H4,206,207,214)(H4,208,209,215)(H4,210,211,216)(H4,212,213,217)/t95-,96-,97-,98-,99-,100-,101+,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,150-,151-,152-,153-/m0/s1

HIDE SMILES / InChI

Molecular Formula C194H318N62O62S
Molecular Weight 4543.044
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 40 / 40
E/Z Centers 32
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Wed Apr 02 19:23:50 GMT 2025
Edited
by admin
on Wed Apr 02 19:23:50 GMT 2025
Record UNII
alternative record
Record Status alternative
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