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    DIGITAL CONTENT

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    2D Structure
    Also known as: Alt801, Glxc-26955, 2538014-94-5
    Molecular Formula
    C178H270N38O53
    Molecular Weight
    3790  g/mol
    InChI Key
    PNRXPXQSTNKDJB-VGUJMDGVSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    18-[(2R,3R,4S,5S,6S)-6-[[(5S)-6-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-5-amino-2-[[2-[[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]amino]-2-methylpropanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-6-oxohexyl]carbamoyl]-3,4,5-trihydroxyoxan-2-yl]oxyoctadecanoic acid
    2.1.2 InChI
    InChI=1S/C178H270N38O53/c1-15-97(8)142(173(264)199-117(64-69-134(183)224)158(249)206-128(84-106-88-188-112-50-37-36-49-110(106)112)167(258)202-122(78-95(4)5)162(253)200-121(77-94(2)3)161(252)197-118(65-70-135(184)225)160(251)215-143(100(11)219)149(185)240)214-170(261)127(81-103-47-33-30-34-48-103)204-159(250)120(67-72-139(231)232)196-155(246)114(51-38-41-73-179)193-151(242)99(10)191-150(241)98(9)192-154(245)113(53-40-43-75-187-175(266)148-146(238)145(237)147(239)176(269-148)268-76-44-28-26-24-22-20-18-16-17-19-21-23-25-27-35-54-137(227)228)194-157(248)119(66-71-138(229)230)198-168(259)129(86-140(233)234)207-163(254)123(79-96(6)7)201-164(255)124(82-104-55-59-108(221)60-56-104)203-156(247)115(52-39-42-74-180)195-171(262)131(91-217)210-165(256)125(83-105-57-61-109(222)62-58-105)205-169(260)130(87-141(235)236)208-172(263)132(92-218)211-166(257)126(80-102-45-31-29-32-46-102)209-174(265)144(101(12)220)213-136(226)90-189-153(244)116(63-68-133(182)223)212-177(267)178(13,14)216-152(243)111(181)85-107-89-186-93-190-107/h29-34,36-37,45-50,55-62,88-89,93-101,111,113-132,142-148,176,188,217-222,237-239H,15-28,35,38-44,51-54,63-87,90-92,179-181H2,1-14H3,(H2,182,223)(H2,183,224)(H2,184,225)(H2,185,240)(H,186,190)(H,187,266)(H,189,244)(H,191,241)(H,192,245)(H,193,242)(H,194,248)(H,195,262)(H,196,246)(H,197,252)(H,198,259)(H,199,264)(H,200,253)(H,201,255)(H,202,258)(H,203,247)(H,204,250)(H,205,260)(H,206,249)(H,207,254)(H,208,263)(H,209,265)(H,210,256)(H,211,257)(H,212,267)(H,213,226)(H,214,261)(H,215,251)(H,216,243)(H,227,228)(H,229,230)(H,231,232)(H,233,234)(H,235,236)/t97-,98-,99-,100+,101+,111-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,142-,143-,144-,145-,146-,147+,148-,176+/m0/s1
    2.1.3 InChI Key
    PNRXPXQSTNKDJB-VGUJMDGVSA-N
    2.1.4 Canonical SMILES
    CCC(C)C(C(=O)NC(CCC(=O)N)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)N)C(=O)NC(C(C)O)C(=O)N)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CCC(=O)O)NC(=O)C(CCCCN)NC(=O)C(C)NC(=O)C(C)NC(=O)C(CCCCNC(=O)C4C(C(C(C(O4)OCCCCCCCCCCCCCCCCCC(=O)O)O)O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CC5=CC=C(C=C5)O)NC(=O)C(CCCCN)NC(=O)C(CO)NC(=O)C(CC6=CC=C(C=C6)O)NC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(CC7=CC=CC=C7)NC(=O)C(C(C)O)NC(=O)CNC(=O)C(CCC(=O)N)NC(=O)C(C)(C)NC(=O)C(CC8=CNC=N8)N
    2.1.5 Isomeric SMILES
    CC[C@H](C)[C@@H](C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)OCCCCCCCCCCCCCCCCCC(=O)O)O)O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC5=CC=C(C=C5)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC6=CC=C(C=C6)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC7=CC=CC=C7)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCC(=O)N)NC(=O)C(C)(C)NC(=O)[C@H](CC8=CNC=N8)N
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. Alt801

    2. Glxc-26955

    3. 2538014-94-5

    2.3 Create Date
    2023-03-27
    3 Chemical and Physical Properties
    Molecular Weight 3790 g/mol
    Molecular Formula C178H270N38O53
    XLogP3-7.4
    Hydrogen Bond Donor Count51
    Hydrogen Bond Acceptor Count57
    Rotatable Bond Count131
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area1500
    Heavy Atom Count269
    Formal Charge0
    Complexity8720
    Isotope Atom Count0
    Defined Atom Stereocenter Count34
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1