
 CID 44388710

676681  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CID 44388710

>  <PubChem CID>
44388710

>  <Formula>
C211H347N55O62S

>  <Molecular Weight>
4678.480000

>  <IUPAC Name>
(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-3-carboxy-2-[[(2S,3S)-2-[[(2S)-3-hydroxy-2-[[(2S,3S)-3-methyl-2-[[(2S)-1-[(2S)-1-[2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid

>  <XlogP>
-16.6

>  <Hydrogen Bond Donors>
60

>  <Hydrogen Bond Acceptors>
69

>  <Canonical SMILES>
CCC(C)C(C(=O)NC(CO)C(=O)NC(C(C)CC)C(=O)NC(CC(=O)O)C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(CC3=CC=CC=C3)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCCN)C(=O)NC(CCSC)C(=O)NC(C(C)CC)C(=O)NC(CCC(=O)O)C(=O)NC(C(C)CC)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)N)C(=O)NC(C)C(=O)NC(C)C(=O)NC(CC(=O)N)C(=O)NC(CC(=O)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)O)C(=O)NC(C(C)O)C(=O)NC(C(C)CC)C(=O)O)NC(=O)C4CCCN4C(=O)C5CCCN5C(=O)CNC(=O)C6CCC(=O)N6

>  <Isomeric SMILES>
CC[C@H](C)[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCSC)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O)NC(=O)[C@@H]4CCCN4C(=O)[C@@H]5CCCN5C(=O)CNC(=O)[C@@H]6CCC(=O)N6

>  <InChI Std. ID>
InChI=1S/C211H347N55O62S/c1-27-110(18)165(258-186(304)134(70-78-162(283)284)244-203(321)166(111(19)28-2)259-187(305)135(79-89-329-26)242-178(296)124(53-38-42-83-215)231-179(297)125(54-43-84-225-210(221)222)235-188(306)136(90-104(6)7)247-191(309)139(93-107(12)13)250-193(311)141(96-118-48-33-32-34-49-118)251-194(312)142(97-119-59-61-120(269)62-60-119)254-200(318)149-56-45-87-265(149)207(325)147(95-109(16)17)256-197(315)145(100-163(285)286)255-204(322)167(112(20)29-3)260-199(317)148(103-267)257-205(323)168(113(21)30-4)261-201(319)150-57-46-88-266(150)208(326)151-58-47-86-264(151)158(276)102-227-173(291)127-66-74-157(275)230-127)202(320)243-133(69-77-161(281)282)185(303)234-122(51-36-40-81-213)176(294)239-130(65-73-154(218)272)182(300)241-132(68-76-160(279)280)184(302)233-123(52-37-41-82-214)177(295)240-131(67-75-159(277)278)183(301)232-121(50-35-39-80-212)175(293)238-129(64-72-153(217)271)181(299)237-128(63-71-152(216)270)174(292)229-115(23)171(289)228-116(24)172(290)245-143(98-155(219)273)196(314)252-144(99-156(220)274)195(313)236-126(55-44-85-226-211(223)224)180(298)246-137(91-105(8)9)189(307)248-138(92-106(10)11)190(308)249-140(94-108(14)15)192(310)253-146(101-164(287)288)198(316)263-170(117(25)268)206(324)262-169(209(327)328)114(22)31-5/h32-34,48-49,59-62,104-117,121-151,165-170,267-269H,27-31,35-47,50-58,63-103,212-215H2,1-26H3,(H2,216,270)(H2,217,271)(H2,218,272)(H2,219,273)(H2,220,274)(H,227,291)(H,228,289)(H,229,292)(H,230,275)(H,231,297)(H,232,301)(H,233,302)(H,234,303)(H,235,306)(H,236,313)(H,237,299)(H,238,293)(H,239,294)(H,240,295)(H,241,300)(H,242,296)(H,243,320)(H,244,321)(H,245,290)(H,246,298)(H,247,309)(H,248,307)(H,249,308)(H,250,311)(H,251,312)(H,252,314)(H,253,310)(H,254,318)(H,255,322)(H,256,315)(H,257,323)(H,258,304)(H,259,305)(H,260,317)(H,261,319)(H,262,324)(H,263,316)(H,277,278)(H,279,280)(H,281,282)(H,283,284)(H,285,286)(H,287,288)(H,327,328)(H4,221,222,225)(H4,223,224,226)/t110-,111-,112-,113-,114-,115-,116-,117+,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,165-,166-,167-,168-,169-,170-/m0/s1

>  <InChI Key>
MGWSPJPTAQVOJD-XCVQSSOXSA-N

