
 CHEMBL1793923

484486  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL1793923

>  <PubChem CID>
56657874

>  <Formula>
C150H248N44O42

>  <Molecular Weight>
3339.900000

>  <IUPAC Name>


>  <XlogP>
-12.6

>  <Hydrogen Bond Donors>
49

>  <Hydrogen Bond Acceptors>
48

>  <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(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(C(C)CC)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(CC3=CC=C(C=C3)O)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](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]([C@@H](C)CC)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](CC3=CC=C(C=C3)O)N

>  <InChI Std. ID>
InChI=1S/C150H248N44O42/c1-21-77(14)116(191-123(212)82(19)169-132(221)104(66-113(205)206)178-122(211)80(17)168-124(213)89(153)62-85-41-45-87(199)46-42-85)144(233)185-102(63-84-34-25-24-26-35-84)138(227)194-119(83(20)198)147(236)186-103(65-111(156)203)137(226)188-107(70-196)142(231)182-101(64-86-43-47-88(200)48-44-86)136(225)176-94(40-33-57-166-150(162)163)127(216)175-92(37-28-30-54-152)131(220)190-115(76(12)13)143(232)184-97(58-72(4)5)125(214)167-68-112(204)171-95(49-51-109(154)201)129(218)180-100(61-75(10)11)135(224)187-106(69-195)140(229)170-81(18)121(210)173-93(39-32-56-165-149(160)161)126(215)174-91(36-27-29-53-151)128(217)179-99(60-74(8)9)134(223)181-98(59-73(6)7)133(222)177-96(50-52-110(155)202)130(219)183-105(67-114(207)208)139(228)192-118(79(16)23-3)146(235)193-117(78(15)22-2)145(234)189-108(71-197)141(230)172-90(120(157)209)38-31-55-164-148(158)159/h24-26,34-35,41-48,72-83,89-108,115-119,195-200H,21-23,27-33,36-40,49-71,151-153H2,1-20H3,(H2,154,201)(H2,155,202)(H2,156,203)(H2,157,209)(H,167,214)(H,168,213)(H,169,221)(H,170,229)(H,171,204)(H,172,230)(H,173,210)(H,174,215)(H,175,216)(H,176,225)(H,177,222)(H,178,211)(H,179,217)(H,180,218)(H,181,223)(H,182,231)(H,183,219)(H,184,232)(H,185,233)(H,186,236)(H,187,224)(H,188,226)(H,189,234)(H,190,220)(H,191,212)(H,192,228)(H,193,235)(H,194,227)(H,205,206)(H,207,208)(H4,158,159,164)(H4,160,161,165)(H4,162,163,166)/t77-,78-,79-,80-,81-,82-,83+,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103+,104+,105-,106-,107-,108-,115-,116-,117-,118-,119-/m0/s1

>  <InChI Key>
ARMNUTFYUKKHFM-QGWRPWCLSA-N

