
 BDBM85679

580588  0  0  0  0  0  0  0  0999 V2000
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M  CHG  2 100   1 114   1
M  END

>  <Chemical Name>
BDBM85679

>  <PubChem CID>
91898983

>  <Formula>
C184H287N53O54S2+2

>  <Molecular Weight>
4169.757000

>  <IUPAC Name>


>  <XlogP>
-13.1

>  <Hydrogen Bond Donors>
56

>  <Hydrogen Bond Acceptors>
59

>  <Canonical SMILES>
CCC(C)C(C(=O)NC(CC(=O)N)C(=O)NC(CCSC)C(=O)NC(CC(C)C)C(=O)NC(C(C)O)C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)N)NC(=O)C(CC3=CC=C(C=C3)O)NC(=O)C(CCC[NH+]=C(N)N)NC(=O)C(CCCNC(=[NH2+])N)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)NC(=O)C(C)NC(=O)C(C)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CCC(=O)N)NC(=O)C(C)NC(=O)C(CCSC)NC(=O)C(CC(=O)N)NC(=O)C(CCC(=O)O)NC(=O)C5CCCN5C(=O)C(C(C)O)NC(=O)C(C)NC(=O)C(CC(=O)N)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C6CCCN6C(=O)C(CC7=CC=C(C=C7)O)NC(=O)C(C(C)C)NC(=O)C8CCCN8C(=O)C(CCC(=O)O)NC(=O)C(CC(C)C)NC(=O)C9CCCN9C(=O)C(C)N

>  <Isomeric SMILES>
CCC(C)[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N)NC(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)[C@H](CCC[NH+]=C(N)N)NC(=O)[C@H](CCCNC(=[NH2+])N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]5CCCN5C(=O)[C@H](C(C)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H]6CCCN6C(=O)[C@H](CC7=CC=C(C=C7)O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]8CCCN8C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]9CCCN9C(=O)C(C)N

>  <InChI Std. ID>
InChI=1S/C184H285N53O54S2/c1-20-91(10)143(174(285)227-124(83-136(189)247)163(274)213-113(62-73-293-19)157(268)220-119(76-89(6)7)166(277)231-144(97(16)238)175(286)217-114(33-24-66-202-184(197)198)177(288)235-69-27-36-130(235)169(280)214-109(32-23-65-201-183(195)196)153(264)218-116(146(190)257)77-99-39-47-103(240)48-40-99)230-167(278)121(79-101-43-51-105(242)52-44-101)223-154(265)108(31-22-64-200-182(193)194)210-152(263)107(30-21-63-199-181(191)192)211-160(271)117(74-87(2)3)221-165(276)126(85-141(255)256)219-149(260)94(13)204-147(258)93(12)206-158(269)120(78-100-41-49-104(241)50-42-100)222-155(266)110(55-58-133(186)244)209-148(259)95(14)205-151(262)112(61-72-292-18)212-162(273)123(82-135(188)246)224-156(267)111(56-59-138(249)250)215-170(281)131-37-29-71-237(131)180(291)145(98(17)239)232-150(261)96(15)207-159(270)122(81-134(187)245)225-164(275)125(84-140(253)254)208-137(248)86-203-168(279)128-34-25-68-234(128)179(290)127(80-102-45-53-106(243)54-46-102)228-173(284)142(90(8)9)229-172(283)132-38-28-70-236(132)178(289)115(57-60-139(251)252)216-161(272)118(75-88(4)5)226-171(282)129-35-26-67-233(129)176(287)92(11)185/h39-54,87-98,107-132,142-145,238-243H,20-38,55-86,185H2,1-19H3,(H2,186,244)(H2,187,245)(H2,188,246)(H2,189,247)(H2,190,257)(H,203,279)(H,204,258)(H,205,262)(H,206,269)(H,207,270)(H,208,248)(H,209,259)(H,210,263)(H,211,271)(H,212,273)(H,213,274)(H,214,280)(H,215,281)(H,216,272)(H,217,286)(H,218,264)(H,219,260)(H,220,268)(H,221,276)(H,222,266)(H,223,265)(H,224,267)(H,225,275)(H,226,282)(H,227,285)(H,228,284)(H,229,283)(H,230,278)(H,231,277)(H,232,261)(H,249,250)(H,251,252)(H,253,254)(H,255,256)(H4,191,192,199)(H4,193,194,200)(H4,195,196,201)(H4,197,198,202)/p+2/t91?,92?,93-,94-,95-,96-,97+,98?,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,142-,143-,144-,145-/m0/s1

>  <InChI Key>
LPGOMVHWAFURSE-OFHXQCLASA-P

