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M  END

>  <Chemical Name>
BDBM50004962

>  <PubChem CID>
91928688

>  <Formula>
C141H239N43O40S

>  <Molecular Weight>
3208.784000

>  <IUPAC Name>


>  <XlogP>
-12.7

>  <Hydrogen Bond Donors>
50

>  <Hydrogen Bond Acceptors>
47

>  <Canonical SMILES>
CCC(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)NC(C(C)O)C(=O)NC(CC(=O)N)C(=O)NC(CO)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(CCC(=O)N)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)N)C(=O)NC(CC(=O)O)C(=O)NC(C(C)CC)C(=O)NC(CCSC)C(=O)NC(CO)C(=O)NC(CCCNC(=N)N)C(=O)N)NC(=O)C(C)NC(=O)C(CC(=O)O)NC(=O)C(C)N

>  <Isomeric SMILES>
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)N

>  <InChI Std. ID>
InChI=1S/C141H239N43O40S/c1-21-72(13)108(182-115(201)77(18)159-124(210)97(62-105(193)194)169-112(198)74(15)144)137(223)176-95(59-79-33-24-23-25-34-79)130(216)184-110(78(19)188)138(224)177-96(61-104(147)192)129(215)180-101(66-187)134(220)173-94(60-80-40-42-81(189)43-41-80)128(214)166-86(39-32-53-157-141(153)154)117(203)165-84(36-27-29-50-143)122(208)181-107(71(11)12)135(221)175-90(55-67(3)4)123(209)158-75(16)114(200)163-87(44-46-102(145)190)119(205)171-93(58-70(9)10)127(213)179-99(64-185)132(218)160-76(17)113(199)162-85(38-31-52-156-140(151)152)116(202)164-83(35-26-28-49-142)118(204)170-92(57-69(7)8)126(212)172-91(56-68(5)6)125(211)167-88(45-47-103(146)191)120(206)174-98(63-106(195)196)131(217)183-109(73(14)22-2)136(222)168-89(48-54-225-20)121(207)178-100(65-186)133(219)161-82(111(148)197)37-30-51-155-139(149)150/h23-25,33-34,40-43,67-78,82-101,107-110,185-189H,21-22,26-32,35-39,44-66,142-144H2,1-20H3,(H2,145,190)(H2,146,191)(H2,147,192)(H2,148,197)(H,158,209)(H,159,210)(H,160,218)(H,161,219)(H,162,199)(H,163,200)(H,164,202)(H,165,203)(H,166,214)(H,167,211)(H,168,222)(H,169,198)(H,170,204)(H,171,205)(H,172,212)(H,173,220)(H,174,206)(H,175,221)(H,176,223)(H,177,224)(H,178,207)(H,179,213)(H,180,215)(H,181,208)(H,182,201)(H,183,217)(H,184,216)(H,193,194)(H,195,196)(H4,149,150,155)(H4,151,152,156)(H4,153,154,157)/t72-,73-,74-,75-,76-,77-,78+,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,107-,108-,109-,110-/m0/s1

>  <InChI Key>
MDGHRLIBPQXANZ-KVIKNIRXSA-N

