
 CID 77232000

669673  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CID 77232000

>  <PubChem CID>
77232000

>  <Formula>
C204H344N58O62S

>  <Molecular Weight>
4633.400000

>  <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-(1H-imidazol-5-yl)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>
-20.8

>  <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=CN=CN2)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=CN=CN2)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/C204H344N58O62S/c1-27-104(18)158(254-180(301)127(62-71-155(279)280)241-196(317)159(105(19)28-2)255-181(302)128(72-82-325-26)239-171(292)116(48-35-39-76-208)227-172(293)117(49-40-77-220-203(215)216)231-182(303)129(83-98(6)7)245-184(305)131(85-100(10)11)244-179(300)123(57-66-147(212)268)238-187(308)134(89-112-94-219-97-223-112)250-193(314)141-51-42-80-261(141)200(321)139(88-103(16)17)252-190(311)137(92-156(281)282)251-197(318)160(106(20)29-3)256-192(313)140(96-263)253-198(319)161(107(21)30-4)257-194(315)142-52-43-81-262(142)201(322)143-53-44-79-260(143)151(272)95-222-166(287)119-58-67-150(271)226-119)195(316)240-126(61-70-154(277)278)178(299)230-114(46-33-37-74-206)169(290)235-122(56-65-146(211)267)175(296)237-125(60-69-153(275)276)177(298)229-115(47-34-38-75-207)170(291)236-124(59-68-152(273)274)176(297)228-113(45-32-36-73-205)168(289)234-121(55-64-145(210)266)174(295)233-120(54-63-144(209)265)167(288)225-109(23)164(285)224-110(24)165(286)242-135(90-148(213)269)189(310)248-136(91-149(214)270)188(309)232-118(50-41-78-221-204(217)218)173(294)243-130(84-99(8)9)183(304)246-132(86-101(12)13)185(306)247-133(87-102(14)15)186(307)249-138(93-157(283)284)191(312)259-163(111(25)264)199(320)258-162(202(323)324)108(22)31-5/h94,97-111,113-143,158-163,263-264H,27-93,95-96,205-208H2,1-26H3,(H2,209,265)(H2,210,266)(H2,211,267)(H2,212,268)(H2,213,269)(H2,214,270)(H,219,223)(H,222,287)(H,224,285)(H,225,288)(H,226,271)(H,227,293)(H,228,297)(H,229,298)(H,230,299)(H,231,303)(H,232,309)(H,233,295)(H,234,289)(H,235,290)(H,236,291)(H,237,296)(H,238,308)(H,239,292)(H,240,316)(H,241,317)(H,242,286)(H,243,294)(H,244,300)(H,245,305)(H,246,304)(H,247,306)(H,248,310)(H,249,307)(H,250,314)(H,251,318)(H,252,311)(H,253,319)(H,254,301)(H,255,302)(H,256,313)(H,257,315)(H,258,320)(H,259,312)(H,273,274)(H,275,276)(H,277,278)(H,279,280)(H,281,282)(H,283,284)(H,323,324)(H4,215,216,220)(H4,217,218,221)/t104-,105-,106-,107-,108-,109-,110-,111+,113-,114-,115-,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-,158-,159-,160-,161-,162-,163-/m0/s1

>  <InChI Key>
XCXRFOVBAHLCPH-YEZVVHDNSA-N

