
 BDBM50158957

675679  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
BDBM50158957

>  <PubChem CID>
91933183

>  <Formula>
C208H349N55O62S

>  <Molecular Weight>
4644.463000

>  <IUPAC Name>


>  <XlogP>
-16.1

>  <Hydrogen Bond Donors>
62

>  <Hydrogen Bond Acceptors>
69

>  <Canonical SMILES>
CCC(C)C(C(=O)NC(CC1=CC=C(C=C1)O)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)C2CCCN2C(=O)C(CC(C)C)NC(=O)C(CC(=O)O)NC(=O)C(C(C)CC)NC(=O)C(CO)NC(=O)C(C(C)CC)NC(=O)C3CCCN3C(=O)C4CCCN4C(=O)CNC(=O)C5CCC(=O)N5

>  <Isomeric SMILES>
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)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]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]3CCCN3C(=O)[C@@H]4CCCN4C(=O)CNC(=O)[C@@H]5CCC(=O)N5

>  <InChI Std. ID>
InChI=1S/C208H349N55O62S/c1-29-107(19)161(254-183(301)131(68-76-158(280)281)241-199(317)162(108(20)30-2)255-184(302)132(77-87-326-28)239-175(293)121(51-38-42-81-212)228-176(294)122(52-43-82-222-207(218)219)232-185(303)133(88-101(7)8)244-188(306)136(91-104(13)14)247-190(308)138(94-116-57-59-117(266)60-58-116)250-201(319)164(110(22)32-4)257-196(314)145-54-45-85-262(145)204(322)143(93-106(17)18)252-193(311)141(97-159(282)283)251-200(318)163(109(21)31-3)256-195(313)144(100-264)253-202(320)165(111(23)33-5)258-197(315)146-55-46-86-263(146)205(323)147-56-47-84-261(147)154(273)99-224-170(288)124-64-72-153(272)227-124)198(316)240-130(67-75-157(278)279)182(300)231-119(49-36-40-79-210)173(291)236-127(63-71-150(215)269)179(297)238-129(66-74-156(276)277)181(299)230-120(50-37-41-80-211)174(292)237-128(65-73-155(274)275)180(298)229-118(48-35-39-78-209)172(290)235-126(62-70-149(214)268)178(296)234-125(61-69-148(213)267)171(289)226-113(25)168(286)225-114(26)169(287)242-139(95-151(216)270)192(310)248-140(96-152(217)271)191(309)233-123(53-44-83-223-208(220)221)177(295)243-134(89-102(9)10)186(304)245-135(90-103(11)12)187(305)246-137(92-105(15)16)189(307)249-142(98-160(284)285)194(312)260-167(115(27)265)203(321)259-166(206(324)325)112(24)34-6/h57-60,101-115,118-147,161-167,264-266H,29-56,61-100,209-212H2,1-28H3,(H2,213,267)(H2,214,268)(H2,215,269)(H2,216,270)(H2,217,271)(H,224,288)(H,225,286)(H,226,289)(H,227,272)(H,228,294)(H,229,298)(H,230,299)(H,231,300)(H,232,303)(H,233,309)(H,234,296)(H,235,290)(H,236,291)(H,237,292)(H,238,297)(H,239,293)(H,240,316)(H,241,317)(H,242,287)(H,243,295)(H,244,306)(H,245,304)(H,246,305)(H,247,308)(H,248,310)(H,249,307)(H,250,319)(H,251,318)(H,252,311)(H,253,320)(H,254,301)(H,255,302)(H,256,313)(H,257,314)(H,258,315)(H,259,321)(H,260,312)(H,274,275)(H,276,277)(H,278,279)(H,280,281)(H,282,283)(H,284,285)(H,324,325)(H4,218,219,222)(H4,220,221,223)/t107-,108-,109-,110-,111-,112-,113-,114-,115+,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-,147-,161-,162-,163-,164-,165-,166-,167-/m0/s1

>  <InChI Key>
VTUILMASELQSEJ-ZPUNGBFCSA-N

