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    2D Structure
    Also known as: Ex-a15570, 2919567-65-8
    Molecular Formula
    C138H225N29O47
    Molecular Weight
    3042.4  g/mol
    InChI Key
    XFRWAXCNLHWJPT-CZFZTCKHSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
    2.1.2 InChI
    InChI=1S/C138H225N29O47/c1-29-72(23)111(164-115(190)75(26)144-127(202)93-32-31-51-167(93)137(212)92(56-66(11)12)158-128(203)105(139)76(27)168)136(211)166-113(77(28)169)131(206)143-61-96(173)147-88(53-63(5)6)126(201)160-107(68(15)16)130(205)141-58-94(171)140-59-97(174)159-106(67(13)14)129(204)142-60-95(172)146-87(52-62(3)4)122(197)156-90(55-65(9)10)124(199)157-89(54-64(7)8)123(198)152-84(41-48-102(183)184)120(195)162-110(71(21)22)134(209)165-112(73(24)30-2)135(210)163-109(70(19)20)133(208)153-85(42-49-103(185)186)121(196)161-108(69(17)18)132(207)145-74(25)114(189)155-91(57-78-33-35-79(170)36-34-78)125(200)151-82(39-46-100(179)180)118(193)149-80(37-44-98(175)176)116(191)148-81(38-45-99(177)178)117(192)150-83(40-47-101(181)182)119(194)154-86(138(213)214)43-50-104(187)188/h33-36,62-77,80-93,105-113,168-170H,29-32,37-61,139H2,1-28H3,(H,140,171)(H,141,205)(H,142,204)(H,143,206)(H,144,202)(H,145,207)(H,146,172)(H,147,173)(H,148,191)(H,149,193)(H,150,192)(H,151,200)(H,152,198)(H,153,208)(H,154,194)(H,155,189)(H,156,197)(H,157,199)(H,158,203)(H,159,174)(H,160,201)(H,161,196)(H,162,195)(H,163,210)(H,164,190)(H,165,209)(H,166,211)(H,175,176)(H,177,178)(H,179,180)(H,181,182)(H,183,184)(H,185,186)(H,187,188)(H,213,214)/t72-,73-,74-,75-,76+,77+,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,105-,106-,107-,108-,109-,110-,111-,112-,113-/m0/s1
    2.1.3 InChI Key
    XFRWAXCNLHWJPT-CZFZTCKHSA-N
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. Ex-a15570

    2. 2919567-65-8

    2.3 Create Date
    2025-09-18
    3 Chemical and Physical Properties
    Molecular Weight 3042.4 g/mol
    Molecular Formula C138H225N29O47
    XLogP3-0.9
    Hydrogen Bond Donor Count39
    Hydrogen Bond Acceptor Count48
    Rotatable Bond Count100
    Exact Mass Da
    Monoisotopic Mass Da
    Topological Polar Surface Area1190
    Heavy Atom Count214
    Formal Charge0
    Complexity7060
    Isotope Atom Count0
    Defined Atom Stereocenter Count29
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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