
 BDBM50158995

672676  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
BDBM50158995

>  <PubChem CID>
91933213

>  <Formula>
C207H347N55O62S

>  <Molecular Weight>
4630.436000

>  <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)-5-carbamimidamido-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-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]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-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid

>  <XlogP>
-16.4

>  <Hydrogen Bond Donors>
62

>  <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(C(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(=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(CCCNC(=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](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=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](CCCNC(=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/C207H347N55O62S/c1-29-107(20)161(254-182(300)130(67-75-157(279)280)240-199(317)162(108(21)30-2)255-183(301)131(76-86-325-28)238-174(292)120(50-37-41-80-211)227-175(293)121(51-42-81-221-206(217)218)231-184(302)132(87-100(6)7)243-188(306)136(91-104(14)15)249-197(315)160(106(18)19)253-192(310)137(93-115-56-58-116(265)59-57-115)248-195(313)144-53-44-84-261(144)203(321)142(92-105(16)17)251-191(309)140(96-158(281)282)250-200(318)163(109(22)31-3)256-194(312)143(99-263)252-201(319)164(110(23)32-4)257-196(314)145-54-45-85-262(145)204(322)146-55-46-83-260(146)153(272)98-223-169(287)123-63-71-152(271)226-123)198(316)239-129(66-74-156(277)278)181(299)230-118(48-35-39-78-209)172(290)235-126(62-70-149(214)268)178(296)237-128(65-73-155(275)276)180(298)229-119(49-36-40-79-210)173(291)236-127(64-72-154(273)274)179(297)228-117(47-34-38-77-208)171(289)234-125(61-69-148(213)267)177(295)233-124(60-68-147(212)266)170(288)225-112(25)167(285)224-113(26)168(286)241-138(94-150(215)269)190(308)246-139(95-151(216)270)189(307)232-122(52-43-82-222-207(219)220)176(294)242-133(88-101(8)9)185(303)244-134(89-102(10)11)186(304)245-135(90-103(12)13)187(305)247-141(97-159(283)284)193(311)259-166(114(27)264)202(320)258-165(205(323)324)111(24)33-5/h56-59,100-114,117-146,160-166,263-265H,29-55,60-99,208-211H2,1-28H3,(H2,212,266)(H2,213,267)(H2,214,268)(H2,215,269)(H2,216,270)(H,223,287)(H,224,285)(H,225,288)(H,226,271)(H,227,293)(H,228,297)(H,229,298)(H,230,299)(H,231,302)(H,232,307)(H,233,295)(H,234,289)(H,235,290)(H,236,291)(H,237,296)(H,238,292)(H,239,316)(H,240,317)(H,241,286)(H,242,294)(H,243,306)(H,244,303)(H,245,304)(H,246,308)(H,247,305)(H,248,313)(H,249,315)(H,250,318)(H,251,309)(H,252,319)(H,253,310)(H,254,300)(H,255,301)(H,256,312)(H,257,314)(H,258,320)(H,259,311)(H,273,274)(H,275,276)(H,277,278)(H,279,280)(H,281,282)(H,283,284)(H,323,324)(H4,217,218,221)(H4,219,220,222)/t107-,108-,109-,110-,111-,112-,113-,114+,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-,160-,161-,162-,163-,164-,165-,166-/m0/s1

>  <InChI Key>
BCEBLPIYXJPROM-MFQIIULBSA-N

