
 CHEMBL1791233

472473  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL1791233

>  <PubChem CID>
56661212

>  <Formula>
C143H242N44O42S

>  <Molecular Weight>
3281.835000

>  <IUPAC Name>


>  <XlogP>
-14.8

>  <Hydrogen Bond Donors>
49

>  <Hydrogen Bond Acceptors>
49

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

>  <Isomeric SMILES>
CC[C@H](C)[C@@H](C(=O)N[C@@H](C)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](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CCCN=C(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)NCC(=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](CCCN=C(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](CCCN=C(N)N)C(=O)N)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC2=CC=C(C=C2)O)N

>  <InChI Std. ID>
InChI=1S/C143H242N44O42S/c1-21-72(13)110(185-116(205)76(17)162-127(216)98(61-107(198)199)173-115(204)74(15)161-118(207)83(146)58-79-35-39-81(192)40-36-79)138(227)164-77(18)117(206)187-112(78(19)191)140(229)180-97(60-105(149)196)132(221)183-102(66-190)136(225)177-96(59-80-37-41-82(193)42-38-80)131(220)170-88(34-29-52-159-143(155)156)121(210)169-86(31-24-26-49-145)126(215)184-109(71(11)12)137(226)179-92(54-67(3)4)119(208)160-63-106(197)165-89(43-45-103(147)194)123(212)175-95(57-70(9)10)130(219)182-100(64-188)134(223)163-75(16)114(203)167-87(33-28-51-158-142(153)154)120(209)168-85(30-23-25-48-144)122(211)174-94(56-69(7)8)129(218)176-93(55-68(5)6)128(217)171-90(44-46-104(148)195)124(213)178-99(62-108(200)201)133(222)186-111(73(14)22-2)139(228)172-91(47-53-230-20)125(214)181-101(65-189)135(224)166-84(113(150)202)32-27-50-157-141(151)152/h35-42,67-78,83-102,109-112,188-193H,21-34,43-66,144-146H2,1-20H3,(H2,147,194)(H2,148,195)(H2,149,196)(H2,150,202)(H,160,208)(H,161,207)(H,162,216)(H,163,223)(H,164,227)(H,165,197)(H,166,224)(H,167,203)(H,168,209)(H,169,210)(H,170,220)(H,171,217)(H,172,228)(H,173,204)(H,174,211)(H,175,212)(H,176,218)(H,177,225)(H,178,213)(H,179,226)(H,180,229)(H,181,214)(H,182,219)(H,183,221)(H,184,215)(H,185,205)(H,186,222)(H,187,206)(H,198,199)(H,200,201)(H4,151,152,157)(H4,153,154,158)(H4,155,156,159)/t72-,73-,74-,75-,76-,77-,78+,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,109-,110-,111-,112-/m0/s1

>  <InChI Key>
LOPJSSBHGLJGIR-VZYHGYDESA-N

