
 CHEMBL3823671

474478  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3823671

>  <PubChem CID>
127048570

>  <Formula>
C151H234N42O47

>  <Molecular Weight>
3389.780000

>  <IUPAC Name>


>  <XlogP>
-15.9

>  <Hydrogen Bond Donors>
50

>  <Hydrogen Bond Acceptors>
52

>  <Canonical SMILES>
CCCCC(C(=O)NC(CCN)C(=O)NC(C(C)O)C(=O)NC(C(C)CC)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)O)C(=O)NC(CC(=O)N)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC(=O)O)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(C(C)CC)C(=O)NC(CC(=O)N)C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NC(CC(C)C)C(=O)NC(C(C)CC)C(=O)NC(CCC(=O)N)C(=O)NC(C(C)O)C(=O)NC(CCCCN)C(=O)N)NC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(CC4=CC=CC=C4)NC(=O)C(CO)NC(=O)CNC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CC5=CN=CN5)N

>  <Isomeric SMILES>
CCCCC(C(=O)N[C@H](CCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CC5=CN=CN5)N

>  <InChI Std. ID>
InChI=1S/C151H234N42O47/c1-18-22-39-89(173-130(220)92(44-46-113(203)204)174-139(229)103(61-115(207)208)185-145(235)107(69-195)188-135(225)97(54-81-34-25-23-26-35-81)180-144(234)106(68-194)170-112(202)67-165-127(217)102(60-114(205)206)169-111(201)66-164-126(216)86(154)57-84-65-161-70-166-84)128(218)175-93(47-49-153)132(222)193-122(80(17)197)150(240)191-120(76(13)21-4)148(238)186-95(52-72(7)8)134(224)184-105(63-117(211)212)141(231)182-100(58-109(156)199)137(227)177-94(51-71(5)6)133(223)168-77(14)124(214)167-78(15)125(215)172-90(42-33-50-162-151(159)160)129(219)183-104(62-116(209)210)140(230)179-98(55-82-36-27-24-28-37-82)143(233)190-119(75(12)20-3)147(237)187-101(59-110(157)200)138(228)181-99(56-83-64-163-87-40-30-29-38-85(83)87)136(226)178-96(53-73(9)10)142(232)189-118(74(11)19-2)146(236)176-91(43-45-108(155)198)131(221)192-121(79(16)196)149(239)171-88(123(158)213)41-31-32-48-152/h23-30,34-38,40,64-65,70-80,86,88-107,118-122,163,194-197H,18-22,31-33,39,41-63,66-69,152-154H2,1-17H3,(H2,155,198)(H2,156,199)(H2,157,200)(H2,158,213)(H,161,166)(H,164,216)(H,165,217)(H,167,214)(H,168,223)(H,169,201)(H,170,202)(H,171,239)(H,172,215)(H,173,220)(H,174,229)(H,175,218)(H,176,236)(H,177,227)(H,178,226)(H,179,230)(H,180,234)(H,181,228)(H,182,231)(H,183,219)(H,184,224)(H,185,235)(H,186,238)(H,187,237)(H,188,225)(H,189,232)(H,190,233)(H,191,240)(H,192,221)(H,193,222)(H,203,204)(H,205,206)(H,207,208)(H,209,210)(H,211,212)(H4,159,160,162)/t74-,75-,76-,77-,78-,79+,80+,86-,88-,89?,90-,91-,92-,93+,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,118-,119-,120-,121-,122-/m0/s1

>  <InChI Key>
RBYBMJQWPIDFRR-BGFZUJJISA-N

