
 BDBM50004983

458460  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
BDBM50004983

>  <PubChem CID>
91928706

>  <Formula>
C143H236N40O38S

>  <Molecular Weight>
3155.763000

>  <IUPAC Name>


>  <XlogP>
-8.5

>  <Hydrogen Bond Donors>
47

>  <Hydrogen Bond Acceptors>
45

>  <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(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)NCC(=O)CCCCCCCC(=O)NC(C)C(=O)NC(CCCNC(=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(CCCNC(=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](CCCNC(=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)CCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=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](CCCNC(=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/C143H236N40O38S/c1-18-77(11)113(181-119(200)81(15)162-128(209)103(68-110(193)194)170-118(199)80(14)161-120(201)89(146)64-84-44-48-86(187)49-45-84)139(220)176-101(65-83-35-24-23-25-36-83)133(214)183-115(82(16)186)140(221)177-102(67-108(148)191)132(213)179-106(72-185)136(217)173-100(66-85-46-50-87(188)51-47-85)131(212)167-94(42-34-59-158-143(154)155)123(204)166-92(39-29-31-56-145)127(208)180-112(76(9)10)137(218)175-97(61-73(3)4)121(202)159-70-88(189)37-26-21-20-22-27-43-109(192)160-79(13)117(198)164-93(41-33-58-157-142(152)153)122(203)165-91(38-28-30-55-144)124(205)171-99(63-75(7)8)130(211)172-98(62-74(5)6)129(210)168-95(52-53-107(147)190)125(206)174-104(69-111(195)196)134(215)182-114(78(12)19-2)138(219)169-96(54-60-222-17)126(207)178-105(71-184)135(216)163-90(116(149)197)40-32-57-156-141(150)151/h23-25,35-36,44-51,73-82,89-106,112-115,184-188H,18-22,26-34,37-43,52-72,144-146H2,1-17H3,(H2,147,190)(H2,148,191)(H2,149,197)(H,159,202)(H,160,192)(H,161,201)(H,162,209)(H,163,216)(H,164,198)(H,165,203)(H,166,204)(H,167,212)(H,168,210)(H,169,219)(H,170,199)(H,171,205)(H,172,211)(H,173,217)(H,174,206)(H,175,218)(H,176,220)(H,177,221)(H,178,207)(H,179,213)(H,180,208)(H,181,200)(H,182,215)(H,183,214)(H,193,194)(H,195,196)(H4,150,151,156)(H4,152,153,157)(H4,154,155,158)/t77-,78-,79-,80-,81-,82+,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,112-,113-,114-,115-/m0/s1

>  <InChI Key>
BUGHADOBNYFAMI-ZSXTUVMOSA-N

