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Details

Stereochemistry ABSOLUTE
Molecular Formula C195H288N54O51P3.Ga
Molecular Weight 4365.5537
Optical Activity UNSPECIFIED
Defined Stereocenters 24 / 24
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of Trivehexin Ga-68

SMILES

[68Ga+3].[H][C@]12CCCN1C(=O)[C@H](CC3=CC=C(O)C=C3)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC4=CC=C(O)C=C4)NC(=O)[C@H](CCCCNC(=O)CCC5=CN(CCCNC(=O)CCP([O-])(=O)CN6CCN(CP([O-])(=O)CCC(=O)NCCCN7C=C(CCC(=O)NCCCC[C@@H]8N(C)C(=O)[C@@]9([H])CCCN9C(=O)[C@H](CC%10=CC=C(O)C=C%10)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC%11=CC=C(O)C=C%11)NC8=O)N=N7)CCN(CP([O-])(=O)CCC(=O)NCCCN%12C=C(CCC(=O)NCCCC[C@@H]%13N(C)C(=O)[C@@]%14([H])CCCN%14C(=O)[C@H](CC%15=CC=C(O)C=C%15)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC%16=CC=C(O)C=C%16)NC%13=O)N=N%12)CC6)N=N5)N(C)C2=O

InChI

InChIKey=XQKHPHFSWXYCLX-SNFBFVMKSA-K
InChI=1S/C195H291N54O51P3.Ga/c1-115(2)94-139-175(277)214-118(7)169(271)229-148(100-124-43-58-133(253)59-44-124)187(289)247-82-22-34-154(247)190(292)238(10)151(184(286)226-142(97-121-37-52-130(250)53-38-121)178(280)220-136(28-19-73-208-193(196)197)172(274)211-106-163(262)217-145(103-166(265)266)181(283)223-139)31-13-16-70-202-157(256)64-49-127-109-244(235-232-127)79-25-76-205-160(259)67-91-301(295,296)112-241-85-87-242(113-302(297,298)92-68-161(260)206-77-26-80-245-110-128(233-236-245)50-65-158(257)203-71-17-14-32-152-185(287)227-143(98-122-39-54-131(251)55-40-122)179(281)221-137(29-20-74-209-194(198)199)173(275)212-107-164(263)218-146(104-167(267)268)182(284)224-140(95-116(3)4)176(278)215-119(8)170(272)230-149(101-125-45-60-134(254)61-46-125)188(290)248-83-23-35-155(248)191(293)239(152)11)89-90-243(88-86-241)114-303(299,300)93-69-162(261)207-78-27-81-246-111-129(234-237-246)51-66-159(258)204-72-18-15-33-153-186(288)228-144(99-123-41-56-132(252)57-42-123)180(282)222-138(30-21-75-210-195(200)201)174(276)213-108-165(264)219-147(105-168(269)270)183(285)225-141(96-117(5)6)177(279)216-120(9)171(273)231-150(102-126-47-62-135(255)63-48-126)189(291)249-84-24-36-156(249)192(294)240(153)12;/h37-48,52-63,109-111,115-120,136-156,250-255H,13-36,49-51,64-108,112-114H2,1-12H3,(H,202,256)(H,203,257)(H,204,258)(H,205,259)(H,206,260)(H,207,261)(H,211,274)(H,212,275)(H,213,276)(H,214,277)(H,215,278)(H,216,279)(H,217,262)(H,218,263)(H,219,264)(H,220,280)(H,221,281)(H,222,282)(H,223,283)(H,224,284)(H,225,285)(H,226,286)(H,227,287)(H,228,288)(H,229,271)(H,230,272)(H,231,273)(H,265,266)(H,267,268)(H,269,270)(H,295,296)(H,297,298)(H,299,300)(H4,196,197,208)(H4,198,199,209)(H4,200,201,210);/q;+3/p-3/t118-,119-,120-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-,153-,154+,155+,156+;/m0./s1/i;1-2

HIDE SMILES / InChI

Molecular Formula Ga
Molecular Weight 67.928
Charge 3
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Molecular Formula C195H288N54O51P3
Molecular Weight 4297.6257
Charge -3
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 24 / 24
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 19:31:28 GMT 2023
Edited
by admin
on Sat Dec 16 19:31:28 GMT 2023
Record UNII
56VJ6PVP37
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
Trivehexin Ga-68
Common Name English
(68-Ga)-Trivehexin
Common Name English
Code System Code Type Description
FDA UNII
56VJ6PVP37
Created by admin on Sat Dec 16 19:31:28 GMT 2023 , Edited by admin on Sat Dec 16 19:31:28 GMT 2023
PRIMARY
PUBCHEM
168429490
Created by admin on Sat Dec 16 19:31:28 GMT 2023 , Edited by admin on Sat Dec 16 19:31:28 GMT 2023
PRIMARY
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