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    Chemistry

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    Also known as: (68-ga)-trivehexin, 56vj6pvp37
    Molecular Formula
    C195H288GaN54O51P3
    Molecular Weight
    4366  g/mol
    InChI Key
    XQKHPHFSWXYCLX-SNFBFVMKSA-K
    FDA UNII
    56VJ6PVP37
    (68-Ga)-Trivehexin
    1 2D Structure

    (68-Ga)-Trivehexin

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    [4,7-bis[[[3-[3-[4-[3-[4-[(3S,6S,9S,12S,18S,21S,24S,27R)-18-(3-carbamimidamidopropyl)-12-(carboxymethyl)-3,21-bis[(4-hydroxyphenyl)methyl]-6,25-dimethyl-9-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-1,4,7,10,13,16,19,22,25-nonazabicyclo[25.3.0]triacontan-24-yl]butylamino]-3-oxopropyl]triazol-1-yl]propylamino]-3-oxopropyl]-oxidophosphoryl]methyl]-1,4,7-triazonan-1-yl]methyl-[3-[3-[4-[3-[4-[(3S,6S,9S,12S,18S,21S,24S,27R)-18-(3-carbamimidamidopropyl)-12-(carboxymethyl)-3,21-bis[(4-hydroxyphenyl)methyl]-6,25-dimethyl-9-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-1,4,7,10,13,16,19,22,25-nonazabicyclo[25.3.0]triacontan-24-yl]butylamino]-3-oxopropyl]triazol-1-yl]propylamino]-3-oxopropyl]phosphinate;gallium-68(3+)
    2.1.2 InChI
    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
    2.1.3 InChI Key
    XQKHPHFSWXYCLX-SNFBFVMKSA-K
    2.1.4 Canonical SMILES
    CC1C(=O)NC(C(=O)N2CCCC2C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N1)CC(C)C)CC(=O)O)CCCNC(=N)N)CC3=CC=C(C=C3)O)CCCCNC(=O)CCC4=CN(N=N4)CCCNC(=O)CCP(=O)(CN5CCN(CCN(CC5)CP(=O)(CCC(=O)NCCCN6C=C(N=N6)CCC(=O)NCCCCC7C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N8CCCC8C(=O)N7C)CC9=CC=C(C=C9)O)C)CC(C)C)CC(=O)O)CCCNC(=N)N)CC1=CC=C(C=C1)O)[O-])CP(=O)(CCC(=O)NCCCN1C=C(N=N1)CCC(=O)NCCCCC1C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)N1C)CC1=CC=C(C=C1)O)C)CC(C)C)CC(=O)O)CCCNC(=N)N)CC1=CC=C(C=C1)O)[O-])[O-])C)CC1=CC=C(C=C1)O.[Ga+3]
    2.1.5 Isomeric SMILES
    C[C@H]1C(=O)N[C@H](C(=O)N2CCC[C@@H]2C(=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](C(=O)N1)CC(C)C)CC(=O)O)CCCNC(=N)N)CC3=CC=C(C=C3)O)CCCCNC(=O)CCC4=CN(N=N4)CCCNC(=O)CCP(=O)(CN5CCN(CCN(CC5)CP(=O)(CCC(=O)NCCCN6C=C(N=N6)CCC(=O)NCCCC[C@H]7C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N8CCC[C@@H]8C(=O)N7C)CC9=CC=C(C=C9)O)C)CC(C)C)CC(=O)O)CCCNC(=N)N)CC1=CC=C(C=C1)O)[O-])CP(=O)(CCC(=O)NCCCN1C=C(N=N1)CCC(=O)NCCCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@@H]2C(=O)N1C)CC1=CC=C(C=C1)O)C)CC(C)C)CC(=O)O)CCCNC(=N)N)CC1=CC=C(C=C1)O)[O-])[O-])C)CC1=CC=C(C=C1)O.[68Ga+3]
    2.2 Other Identifiers
    2.2.1 UNII
    56VJ6PVP37
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. (68-ga)-trivehexin

    2. 56vj6pvp37

    2.4 Create Date
    2023-07-18
    3 Chemical and Physical Properties
    Molecular Weight 4366 g/mol
    Molecular Formula C195H288GaN54O51P3
    Hydrogen Bond Donor Count45
    Hydrogen Bond Acceptor Count63
    Rotatable Bond Count90
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area1550
    Heavy Atom Count304
    Formal Charge0
    Complexity9560
    Isotope Atom Count1
    Defined Atom Stereocenter Count24
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2

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