
 BDBM50158991

680685  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
BDBM50158991

>  <PubChem CID>
91933210

>  <Formula>
C212H351N55O61S

>  <Molecular Weight>
4678.524000

>  <IUPAC Name>


>  <XlogP>
-14.5

>  <Hydrogen Bond Donors>
61

>  <Hydrogen Bond Acceptors>
68

>  <Canonical SMILES>
CCC(C)C(C(=O)NC(CC1=CC=CC2=CC=CC=C21)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)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)C4CCCN4C(=O)C5CCCN5C(=O)CNC(=O)C6CCC(=O)N6

>  <Isomeric SMILES>
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CC=CC2=CC=CC=C21)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](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]4CCCN4C(=O)[C@@H]5CCCN5C(=O)CNC(=O)[C@@H]6CCC(=O)N6

>  <InChI Std. ID>
InChI=1S/C212H351N55O61S/c1-29-110(19)165(258-187(304)135(71-79-162(283)284)245-203(320)166(111(20)30-2)259-188(305)136(80-90-329-28)243-179(296)125(58-40-44-84-216)232-180(297)126(59-46-85-226-211(222)223)236-189(306)137(91-104(7)8)248-192(309)140(94-107(13)14)251-194(311)142(97-120-53-45-52-119-51-35-36-54-121(119)120)254-205(322)168(113(22)32-4)261-200(317)149-61-48-88-266(149)208(325)147(96-109(17)18)256-197(314)145(100-163(285)286)255-204(321)167(112(21)31-3)260-199(316)148(103-268)257-206(323)169(114(23)33-5)262-201(318)150-62-49-89-267(150)209(326)151-63-50-87-265(151)158(276)102-228-174(291)128-67-75-157(275)231-128)202(319)244-134(70-78-161(281)282)186(303)235-123(56-38-42-82-214)177(294)240-131(66-74-154(219)272)183(300)242-133(69-77-160(279)280)185(302)234-124(57-39-43-83-215)178(295)241-132(68-76-159(277)278)184(301)233-122(55-37-41-81-213)176(293)239-130(65-73-153(218)271)182(299)238-129(64-72-152(217)270)175(292)230-116(25)172(289)229-117(26)173(290)246-143(98-155(220)273)196(313)252-144(99-156(221)274)195(312)237-127(60-47-86-227-212(224)225)181(298)247-138(92-105(9)10)190(307)249-139(93-106(11)12)191(308)250-141(95-108(15)16)193(310)253-146(101-164(287)288)198(315)264-171(118(27)269)207(324)263-170(210(327)328)115(24)34-6/h35-36,45,51-54,104-118,122-151,165-171,268-269H,29-34,37-44,46-50,55-103,213-216H2,1-28H3,(H2,217,270)(H2,218,271)(H2,219,272)(H2,220,273)(H2,221,274)(H,228,291)(H,229,289)(H,230,292)(H,231,275)(H,232,297)(H,233,301)(H,234,302)(H,235,303)(H,236,306)(H,237,312)(H,238,299)(H,239,293)(H,240,294)(H,241,295)(H,242,300)(H,243,296)(H,244,319)(H,245,320)(H,246,290)(H,247,298)(H,248,309)(H,249,307)(H,250,308)(H,251,311)(H,252,313)(H,253,310)(H,254,322)(H,255,321)(H,256,314)(H,257,323)(H,258,304)(H,259,305)(H,260,316)(H,261,317)(H,262,318)(H,263,324)(H,264,315)(H,277,278)(H,279,280)(H,281,282)(H,283,284)(H,285,286)(H,287,288)(H,327,328)(H4,222,223,226)(H4,224,225,227)/t110-,111-,112-,113-,114-,115-,116-,117-,118+,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-,148-,149-,150-,151-,165-,166-,167-,168-,169-,170-,171-/m0/s1

>  <InChI Key>
BAPYQXKANTYADY-LAHPCQNBSA-N

