
 BDBM50382992

528534  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
BDBM50382992

>  <PubChem CID>
91929849

>  <Formula>
C166H262N50O46S4

>  <Molecular Weight>
3822.466000

>  <IUPAC Name>


>  <XlogP>
-16.0

>  <Hydrogen Bond Donors>
56

>  <Hydrogen Bond Acceptors>
58

>  <Canonical SMILES>
CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CNC(=O)C(CSSCC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCC(=O)O)CO)CCCCN)CO)C)CC2=CNC3=CC=CC=C32)CCCCN)N)NC(=O)C(CC(C)C)NC(=O)C(CCCN=C(N)N)N)CCCN=C(N)N)CCC(=O)O)CC4=CC=CC=C4)C(C)CC)CCCN=C(N)N)C)C(C)C)C(C)CC)CC5=CC=CC=C5)C(C)O)C(=O)NCC(=O)NCC(=O)NC(CO)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC6=CNC7=CC=CC=C76)C(=O)O)C(=O)O)CC(C)C)CO)CO

>  <Isomeric SMILES>
CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCC(=O)O)CO)CCCCN)CO)C)CC2=CNC3=CC=CC=C32)CCCCN)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)N)CCCN=C(N)N)CCC(=O)O)CC4=CC=CC=C4)[C@@H](C)CC)CCCN=C(N)N)C)C(C)C)[C@@H](C)CC)CC5=CC=CC=C5)[C@@H](C)O)C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC6=CNC7=CC=CC=C76)C(=O)O)C(=O)O)CC(C)C)CO)CO

>  <InChI Std. ID>
InChI=1S/C166H262N50O46S4/c1-16-85(10)129-157(255)198-104(49-35-59-181-165(175)176)140(238)190-89(14)134(232)212-128(84(8)9)156(254)215-131(87(12)18-3)158(256)203-111(64-92-39-23-20-24-40-92)150(248)216-132(90(15)222)160(258)210-120(139(237)186-69-122(223)185-70-124(225)192-114(73-217)151(249)195-105(50-36-60-182-166(177)178)143(241)204-113(161(259)260)66-94-68-184-100-45-28-26-42-96(94)100)80-265-266-81-121(162(261)262)211-148(246)109(62-83(6)7)200-154(252)117(76-220)207-155(253)118(77-221)208-159(257)130(86(11)17-2)213-146(244)107(52-54-127(229)230)197-153(251)116(75-219)206-144(242)103(47-30-32-56-168)194-152(250)115(74-218)205-133(231)88(13)189-123(224)71-187-137(235)112(65-93-67-183-99-44-27-25-41-95(93)99)202-142(240)102(46-29-31-55-167)193-136(234)98(170)78-263-264-79-119(209-147(245)108(61-82(4)5)199-135(233)97(169)43-33-57-179-163(171)172)138(236)188-72-125(226)191-101(48-34-58-180-164(173)174)141(239)196-106(51-53-126(227)228)145(243)201-110(149(247)214-129)63-91-37-21-19-22-38-91/h19-28,37-42,44-45,67-68,82-90,97-98,101-121,128-132,183-184,217-222H,16-18,29-36,43,46-66,69-81,167-170H2,1-15H3,(H,185,223)(H,186,237)(H,187,235)(H,188,236)(H,189,224)(H,190,238)(H,191,226)(H,192,225)(H,193,234)(H,194,250)(H,195,249)(H,196,239)(H,197,251)(H,198,255)(H,199,233)(H,200,252)(H,201,243)(H,202,240)(H,203,256)(H,204,241)(H,205,231)(H,206,242)(H,207,253)(H,208,257)(H,209,245)(H,210,258)(H,211,246)(H,212,232)(H,213,244)(H,214,247)(H,215,254)(H,216,248)(H,227,228)(H,229,230)(H,259,260)(H,261,262)(H4,171,172,179)(H4,173,174,180)(H4,175,176,181)(H4,177,178,182)/t85-,86-,87-,88-,89-,90+,97-,98-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,128-,129-,130-,131-,132-/m0/s1

>  <InChI Key>
MRAHLSODDWUQHW-VCHJCTKQSA-N

