
 BDBM86227

427430  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
BDBM86227

>  <PubChem CID>
91899083

>  <Formula>
C131H215N45O35S

>  <Molecular Weight>
3012.501000

>  <IUPAC Name>


>  <XlogP>
-12.8

>  <Hydrogen Bond Donors>
45

>  <Hydrogen Bond Acceptors>
42

>  <Canonical SMILES>
CCC(C)C(C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)NC(CC(C)C)C(=O)NC(CCC(=O)N)C(=O)NC(C(C)O)C(=O)NC(CO)C(=O)NCC(=O)NC(CCCNC(=N)N)C(=O)NC(CCC(=O)O)C(=O)NC(CC1=CN=CN1)C(=O)NC(C)C(=O)NCC(=O)NC(CS)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC3=CC=CC=C3)C(=O)N)NC(=O)C(C(C)C)NC(=O)C(CCC(C)C)NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(CCC(=O)N)NC(=O)C4CCCN4C(=O)C(CCC(=O)N)NC(=O)C(CO)NC(=O)C(C)N

>  <Isomeric SMILES>
CCC(C)[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](C(C)O)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NC(CC3=CC=CC=C3)C(=O)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CO)NC(=O)[C@H](C)N

>  <InChI Std. ID>
InChI=1S/C131H215N45O35S/c1-15-68(10)102(174-124(208)101(67(8)9)173-115(199)80(37-36-64(2)3)162-119(203)87(52-66(6)7)168-107(191)71(13)155-110(194)81(38-42-94(133)180)164-123(207)93-35-26-50-176(93)127(211)84(40-44-96(135)182)166-121(205)91(61-178)171-105(189)69(11)132)125(209)165-76(31-22-46-146-128(137)138)108(192)151-59-98(184)157-86(51-65(4)5)118(202)163-82(39-43-95(134)181)116(200)175-103(72(14)179)126(210)172-90(60-177)109(193)152-58-97(183)156-77(32-23-47-147-129(139)140)111(195)161-83(41-45-100(186)187)114(198)170-89(55-75-56-145-63-153-75)117(201)154-70(12)106(190)150-57-99(185)158-92(62-212)122(206)160-79(34-25-49-149-131(143)144)113(197)169-88(54-74-29-20-17-21-30-74)120(204)159-78(33-24-48-148-130(141)142)112(196)167-85(104(136)188)53-73-27-18-16-19-28-73/h16-21,27-30,56,63-72,76-93,101-103,177-179,212H,15,22-26,31-55,57-62,132H2,1-14H3,(H2,133,180)(H2,134,181)(H2,135,182)(H2,136,188)(H,145,153)(H,150,190)(H,151,192)(H,152,193)(H,154,201)(H,155,194)(H,156,183)(H,157,184)(H,158,185)(H,159,204)(H,160,206)(H,161,195)(H,162,203)(H,163,202)(H,164,207)(H,165,209)(H,166,205)(H,167,196)(H,168,191)(H,169,197)(H,170,198)(H,171,189)(H,172,210)(H,173,199)(H,174,208)(H,175,200)(H,186,187)(H4,137,138,146)(H4,139,140,147)(H4,141,142,148)(H4,143,144,149)/t68?,69-,70-,71-,72?,76-,77-,78-,79-,80-,81-,82-,83-,84-,85?,86-,87-,88-,89-,90-,91-,92-,93-,101-,102-,103-/m0/s1

>  <InChI Key>
IQLLIRDUCMRKOK-VQPIQHHSSA-N

