
 CID 44388638

666670  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CID 44388638

>  <PubChem CID>
44388638

>  <Formula>
C205H343N55O62S

>  <Molecular Weight>
4602.382000

>  <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]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]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>
-18.2

>  <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(C)C(=O)NC(CC2=CC=C(C=C2)O)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)C3CCCN3C(=O)C4CCCN4C(=O)CNC(=O)C5CCC(=O)N5

>  <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](C)C(=O)N[C@@H](CC2=CC=C(C=C2)O)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]3CCCN3C(=O)[C@@H]4CCCN4C(=O)CNC(=O)[C@@H]5CCC(=O)N5

>  <InChI Std. ID>
InChI=1S/C205H343N55O62S/c1-28-105(18)159(252-181(299)129(66-74-156(277)278)239-197(315)160(106(19)29-2)253-182(300)130(75-85-323-27)237-173(291)119(49-36-40-79-209)226-174(292)120(50-41-80-219-204(215)216)230-183(301)131(86-99(6)7)243-186(304)134(89-102(12)13)246-188(306)136(92-114-55-57-115(263)58-56-114)240-167(285)112(25)224-194(312)143-52-43-83-259(143)201(319)141(91-104(16)17)250-191(309)139(95-157(279)280)249-198(316)161(107(20)30-3)254-193(311)142(98-261)251-199(317)162(108(21)31-4)255-195(313)144-53-44-84-260(144)202(320)145-54-45-82-258(145)152(270)97-221-168(286)122-62-70-151(269)225-122)196(314)238-128(65-73-155(275)276)180(298)229-117(47-34-38-77-207)171(289)234-125(61-69-148(212)266)177(295)236-127(64-72-154(273)274)179(297)228-118(48-35-39-78-208)172(290)235-126(63-71-153(271)272)178(296)227-116(46-33-37-76-206)170(288)233-124(60-68-147(211)265)176(294)232-123(59-67-146(210)264)169(287)223-110(23)165(283)222-111(24)166(284)241-137(93-149(213)267)190(308)247-138(94-150(214)268)189(307)231-121(51-42-81-220-205(217)218)175(293)242-132(87-100(8)9)184(302)244-133(88-101(10)11)185(303)245-135(90-103(14)15)187(305)248-140(96-158(281)282)192(310)257-164(113(26)262)200(318)256-163(203(321)322)109(22)32-5/h55-58,99-113,116-145,159-164,261-263H,28-54,59-98,206-209H2,1-27H3,(H2,210,264)(H2,211,265)(H2,212,266)(H2,213,267)(H2,214,268)(H,221,286)(H,222,283)(H,223,287)(H,224,312)(H,225,269)(H,226,292)(H,227,296)(H,228,297)(H,229,298)(H,230,301)(H,231,307)(H,232,294)(H,233,288)(H,234,289)(H,235,290)(H,236,295)(H,237,291)(H,238,314)(H,239,315)(H,240,285)(H,241,284)(H,242,293)(H,243,304)(H,244,302)(H,245,303)(H,246,306)(H,247,308)(H,248,305)(H,249,316)(H,250,309)(H,251,317)(H,252,299)(H,253,300)(H,254,311)(H,255,313)(H,256,318)(H,257,310)(H,271,272)(H,273,274)(H,275,276)(H,277,278)(H,279,280)(H,281,282)(H,321,322)(H4,215,216,219)(H4,217,218,220)/t105-,106-,107-,108-,109-,110-,111-,112-,113+,116-,117-,118-,119-,120-,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-,159-,160-,161-,162-,163-,164-/m0/s1

>  <InChI Key>
LFOPHCOCESYEIB-JJBAINEOSA-N

