
 CHEMBL1791232

473475  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL1791232

>  <PubChem CID>
56681647

>  <Formula>
C147H243N43O39S

>  <Molecular Weight>
3268.883000

>  <IUPAC Name>


>  <XlogP>
-10.4

>  <Hydrogen Bond Donors>
46

>  <Hydrogen Bond Acceptors>
46

>  <Canonical SMILES>
CCC(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)NC(C(C)O)C(=O)NC(C)C(=O)NC(C)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)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(CCCN=C(N)N)C(=O)NC(CCCCN)C(=O)NC(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(C)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(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](C)C(=O)N[C@@H](C)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)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](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](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](C)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@](C)(CC3=CC=C(C=C3)O)N

>  <InChI Std. ID>
InChI=1S/C147H243N43O39S/c1-24-75(11)112(188-123(209)83(19)167-132(218)104(67-109(197)198)181-122(208)84(20)170-143(229)147(22,159)69-88-45-49-90(194)50-46-88)141(227)185-103(65-86-36-27-26-28-37-86)136(222)190-114(85(21)192)142(228)169-77(13)116(202)163-78(14)120(206)180-102(66-87-43-47-89(193)48-44-87)135(221)176-95(42-35-60-162-146(157)158)127(213)175-93(39-30-32-57-149)130(216)187-111(74(9)10)139(225)184-99(62-71(3)4)131(217)166-80(16)119(205)173-96(51-53-107(150)195)128(214)182-101(64-73(7)8)134(220)186-106(70-191)138(224)168-81(17)118(204)172-94(41-34-59-161-145(155)156)126(212)174-92(38-29-31-56-148)124(210)164-82(18)121(207)179-100(63-72(5)6)133(219)177-97(52-54-108(151)196)129(215)183-105(68-110(199)200)137(223)189-113(76(12)25-2)140(226)178-98(55-61-230-23)125(211)165-79(15)117(203)171-91(115(152)201)40-33-58-160-144(153)154/h26-28,36-37,43-50,71-85,91-106,111-114,191-194H,24-25,29-35,38-42,51-70,148-149,159H2,1-23H3,(H2,150,195)(H2,151,196)(H2,152,201)(H,163,202)(H,164,210)(H,165,211)(H,166,217)(H,167,218)(H,168,224)(H,169,228)(H,170,229)(H,171,203)(H,172,204)(H,173,205)(H,174,212)(H,175,213)(H,176,221)(H,177,219)(H,178,226)(H,179,207)(H,180,206)(H,181,208)(H,182,214)(H,183,215)(H,184,225)(H,185,227)(H,186,220)(H,187,216)(H,188,209)(H,189,223)(H,190,222)(H,197,198)(H,199,200)(H4,153,154,160)(H4,155,156,161)(H4,157,158,162)/t75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85+,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,111-,112-,113-,114-,147-/m0/s1

>  <InChI Key>
MCOIBNRFRBMIFQ-NXPWUZCYSA-N

