
 CHEMBL429708

478481  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL429708

>  <PubChem CID>
44376400

>  <Formula>
C148H241N45O43S

>  <Molecular Weight>
3370.888000

>  <IUPAC Name>


>  <XlogP>
-16.2

>  <Hydrogen Bond Donors>
50

>  <Hydrogen Bond Acceptors>
50

>  <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)NC3CCC(=O)NCCCCC(NC(=O)C(NC(=O)C(NC3=O)CCC(=O)N)CC(=O)O)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(CC4=CC=C(C=C4)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]3CCC(=O)NCCCC[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC3=O)CCC(=O)N)CC(=O)O)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](CC4=CC=C(C=C4)O)N

>  <InChI Std. ID>
InChI=1S/C148H241N45O43S/c1-16-76(10)116(192-121(212)79(13)168-133(224)103(66-113(205)206)180-120(211)77(11)167-122(213)86(151)62-82-37-41-84(198)42-38-82)144(235)186-101(63-81-29-18-17-19-30-81)139(230)193-117(80(14)197)145(236)187-102(65-110(154)202)137(228)190-107(71-196)142(233)183-100(64-83-39-43-85(199)44-40-83)136(227)176-92(36-28-57-165-148(160)161)126(217)174-90(32-21-24-53-150)132(223)191-115(75(8)9)143(234)185-97(59-72(2)3)123(214)166-68-112(204)170-93(45-48-108(152)200)128(219)182-99(61-74(6)7)135(226)189-105(69-194)140(231)169-78(12)119(210)172-91(35-27-56-164-147(158)159)125(216)173-88(31-20-23-52-149)127(218)181-98(60-73(4)5)134(225)178-95-47-50-111(203)162-54-25-22-33-89(175-138(229)104(67-114(207)208)184-130(221)94(177-129(95)220)46-49-109(153)201)124(215)179-96(51-58-237-15)131(222)188-106(70-195)141(232)171-87(118(155)209)34-26-55-163-146(156)157/h17-19,29-30,37-44,72-80,86-107,115-117,194-199H,16,20-28,31-36,45-71,149-151H2,1-15H3,(H2,152,200)(H2,153,201)(H2,154,202)(H2,155,209)(H,162,203)(H,166,214)(H,167,213)(H,168,224)(H,169,231)(H,170,204)(H,171,232)(H,172,210)(H,173,216)(H,174,217)(H,175,229)(H,176,227)(H,177,220)(H,178,225)(H,179,215)(H,180,211)(H,181,218)(H,182,219)(H,183,233)(H,184,221)(H,185,234)(H,186,235)(H,187,236)(H,188,222)(H,189,226)(H,190,228)(H,191,223)(H,192,212)(H,193,230)(H,205,206)(H,207,208)(H4,156,157,163)(H4,158,159,164)(H4,160,161,165)/t76-,77-,78-,79-,80+,86-,87+,88-,89+,90-,91-,92-,93-,94-,95-,96+,97-,98-,99-,100-,101-,102-,103-,104+,105-,106+,107-,115-,116-,117-/m0/s1

>  <InChI Key>
KYPLLWSJRQCTBQ-MEDSGTOESA-N

