
 CID 56947109

391393  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CID 56947109

>  <PubChem CID>
56947109

>  <Formula>
C119H204N34O32S2

>  <Molecular Weight>
2687.267000

>  <IUPAC Name>
(4S)-5-[(2S,3S)-1-[(2S)-1-[(2S)-1-[(2S)-2-[N-[(2S)-1-[(2S)-6-amino-1-[(2S)-5-carbamimidamido-1-[(2S)-5-carbamimidamido-1-[(1S)-1-carboxyethyl]imino-1-hydroxypentan-2-yl]imino-1-hydroxypentan-2-yl]imino-1-hydroxyhexan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]-C-hydroxycarbonimidoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]imino-3-carboxy-1-hydroxypropan-2-yl]imino-1-hydroxy-3-methylpentan-2-yl]imino-4-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[[(2S)-1-[(2S)-2-[[(2S)-2-amino-1-hydroxy-4-methylsulfanylbutylidene]amino]propanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxy-3-phenylpropylidene]amino]-1,3-dihydroxypropylidene]amino]-1-hydroxy-3-sulfanylpropylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-1,3-dihydroxybutylidene]amino]-1,3-dihydroxypropylidene]amino]-5-hydroxypentanoic acid

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
39

>  <Hydrogen Bond Acceptors>
60

>  <Canonical SMILES>
CCC(C)C(C(=NC(CC(=O)O)C(=NC(CC(C)C)C(=O)N1CCCC1C(=NC(C(C)C)C(=NC(CCCCN)C(=NC(CCCNC(=N)N)C(=NC(CCCNC(=N)N)C(=NC(C)C(=O)O)O)O)O)O)O)O)O)N=C(C(CCC(=O)O)N=C(C(CO)N=C(C(C(C)O)N=C(C(CC(C)C)N=C(C(CC(C)C)N=C(C(CC(C)C)N=C(C(CC(C)C)N=C(C(CS)N=C(C(CO)N=C(C(CC2=CC=CC=C2)N=C(CN=C(C(CCCNC(=N)N)N=C(C3CCCN3C(=O)C(C)N=C(C(CCSC)N)O)O)O)O)O)O)O)O)O)O)O)O)O)O

>  <Isomeric SMILES>
CC[C@H](C)[C@@H](C(=N[C@@H](CC(=O)O)C(=N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=N[C@@H](C(C)C)C(=N[C@@H](CCCCN)C(=N[C@@H](CCCNC(=N)N)C(=N[C@@H](CCCNC(=N)N)C(=N[C@@H](C)C(=O)O)O)O)O)O)O)O)O)N=C([C@H](CCC(=O)O)N=C([C@H](CO)N=C([C@H]([C@@H](C)O)N=C([C@H](CC(C)C)N=C([C@H](CC(C)C)N=C([C@H](CC(C)C)N=C([C@H](CC(C)C)N=C([C@H](CS)N=C([C@H](CO)N=C([C@H](CC2=CC=CC=C2)N=C(CN=C([C@H](CCCNC(=N)N)N=C([C@@H]3CCCN3C(=O)[C@H](C)N=C([C@H](CCSC)N)O)O)O)O)O)O)O)O)O)O)O)O)O)O

>  <InChI Std. ID>
InChI=1S/C119H204N34O32S2/c1-19-65(14)92(112(180)144-81(54-90(160)161)104(172)145-82(52-63(10)11)115(183)153-46-29-37-87(153)110(178)149-91(64(12)13)111(179)139-72(32-23-24-41-120)97(165)136-74(35-27-44-130-119(126)127)98(166)135-73(34-26-43-129-118(124)125)96(164)133-67(16)116(184)185)150-99(167)75(38-39-89(158)159)137-106(174)84(57-155)147-113(181)93(68(17)156)151-105(173)79(51-62(8)9)142-101(169)77(49-60(4)5)140-100(168)76(48-59(2)3)141-102(170)78(50-61(6)7)143-108(176)85(58-186)148-107(175)83(56-154)146-103(171)80(53-69-30-21-20-22-31-69)134-88(157)55-131-95(163)71(33-25-42-128-117(122)123)138-109(177)86-36-28-45-152(86)114(182)66(15)132-94(162)70(121)40-47-187-18/h20-22,30-31,59-68,70-87,91-93,154-156,186H,19,23-29,32-58,120-121H2,1-18H3,(H,131,163)(H,132,162)(H,133,164)(H,134,157)(H,135,166)(H,136,165)(H,137,174)(H,138,177)(H,139,179)(H,140,168)(H,141,170)(H,142,169)(H,143,176)(H,144,180)(H,145,172)(H,146,171)(H,147,181)(H,148,175)(H,149,178)(H,150,167)(H,151,173)(H,158,159)(H,160,161)(H,184,185)(H4,122,123,128)(H4,124,125,129)(H4,126,127,130)/t65-,66-,67-,68+,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,91-,92-,93-/m0/s1

>  <InChI Key>
DPEUWKZJZIPZKE-OFANTOPUSA-N

