
 CID 44388696

673677  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CID 44388696

>  <PubChem CID>
44388696

>  <Formula>
C207H346N56O63S

>  <Molecular Weight>
4659.434000

>  <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)-5-amino-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]-5-oxopentanoyl]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>
-19.3

>  <Hydrogen Bond Donors>
61

>  <Hydrogen Bond Acceptors>
70

>  <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(CCC(=O)N)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](CC2=CC=C(C=C2)O)C(=O)N[C@@H](CCC(=O)N)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/C207H346N56O63S/c1-27-106(18)161(255-183(303)130(66-75-158(281)282)242-199(319)162(107(19)28-2)256-184(304)131(76-86-327-26)240-174(294)119(48-35-39-80-211)228-175(295)120(49-40-81-222-206(218)219)232-185(305)132(87-100(6)7)246-187(307)134(89-102(10)11)245-182(302)126(61-70-150(215)270)239-190(310)137(93-114-54-56-115(266)57-55-114)251-196(316)144-51-42-84-262(144)203(323)142(92-105(16)17)253-193(313)140(96-159(283)284)252-200(320)163(108(20)29-3)257-195(315)143(99-264)254-201(321)164(109(21)30-4)258-197(317)145-52-43-85-263(145)204(324)146-53-44-83-261(146)154(274)98-224-169(289)122-62-71-153(273)227-122)198(318)241-129(65-74-157(279)280)181(301)231-117(46-33-37-78-209)172(292)236-125(60-69-149(214)269)178(298)238-128(64-73-156(277)278)180(300)230-118(47-34-38-79-210)173(293)237-127(63-72-155(275)276)179(299)229-116(45-32-36-77-208)171(291)235-124(59-68-148(213)268)177(297)234-123(58-67-147(212)267)170(290)226-111(23)167(287)225-112(24)168(288)243-138(94-151(216)271)192(312)249-139(95-152(217)272)191(311)233-121(50-41-82-223-207(220)221)176(296)244-133(88-101(8)9)186(306)247-135(90-103(12)13)188(308)248-136(91-104(14)15)189(309)250-141(97-160(285)286)194(314)260-166(113(25)265)202(322)259-165(205(325)326)110(22)31-5/h54-57,100-113,116-146,161-166,264-266H,27-53,58-99,208-211H2,1-26H3,(H2,212,267)(H2,213,268)(H2,214,269)(H2,215,270)(H2,216,271)(H2,217,272)(H,224,289)(H,225,287)(H,226,290)(H,227,273)(H,228,295)(H,229,299)(H,230,300)(H,231,301)(H,232,305)(H,233,311)(H,234,297)(H,235,291)(H,236,292)(H,237,293)(H,238,298)(H,239,310)(H,240,294)(H,241,318)(H,242,319)(H,243,288)(H,244,296)(H,245,302)(H,246,307)(H,247,306)(H,248,308)(H,249,312)(H,250,309)(H,251,316)(H,252,320)(H,253,313)(H,254,321)(H,255,303)(H,256,304)(H,257,315)(H,258,317)(H,259,322)(H,260,314)(H,275,276)(H,277,278)(H,279,280)(H,281,282)(H,283,284)(H,285,286)(H,325,326)(H4,218,219,222)(H4,220,221,223)/t106-,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-,146-,161-,162-,163-,164-,165-,166-/m0/s1

>  <InChI Key>
VJGDQWRFKHLQDY-POEQMZABSA-N

