
 CID 16147801

282286  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CID 16147801

>  <PubChem CID>
16147801

>  <Formula>
C91H140N30O21

>  <Molecular Weight>
1990.310000

>  <IUPAC Name>


>  <XlogP>
-3.7

>  <Hydrogen Bond Donors>
33

>  <Hydrogen Bond Acceptors>
26

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(CC(=O)N)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(C(C)C)C(=O)NC(C(C)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCC(=O)N)C(=O)NC(CCCNC(=N)N)CNC(CC3=CC=C(C=C3)O)C(=O)N)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CC5=CNC=N5)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C(C)NC(=O)C

>  <Isomeric SMILES>
C[C@H]([C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCNC(=N)N)CN[C@@H](CC1=CC=C(C=C1)O)C(=O)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](CC5=CNC=N5)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)C)O

>  <InChI Std. ID>
InChI=1S/C91H140N30O21/c1-45(2)33-64(114-86(140)70(43-122)119-76(130)48(7)108-50(9)124)80(134)110-60(18-13-31-103-90(97)98)79(133)117-68(38-55-41-101-44-107-55)83(137)115-66(36-52-22-26-57(126)27-23-52)82(136)113-65(34-46(3)4)81(135)118-69(39-72(93)128)84(138)116-67(37-53-40-105-59-17-11-10-16-58(53)59)85(139)120-73(47(5)6)87(141)121-74(49(8)123)88(142)112-61(19-14-32-104-91(99)100)78(132)111-62(28-29-71(92)127)77(131)109-54(15-12-30-102-89(95)96)42-106-63(75(94)129)35-51-20-24-56(125)25-21-51/h10-11,16-17,20-27,40-41,44-49,54,60-70,73-74,105-106,122-123,125-126H,12-15,18-19,28-39,42-43H2,1-9H3,(H2,92,127)(H2,93,128)(H2,94,129)(H,101,107)(H,108,124)(H,109,131)(H,110,134)(H,111,132)(H,112,142)(H,113,136)(H,114,140)(H,115,137)(H,116,138)(H,117,133)(H,118,135)(H,119,130)(H,120,139)(H,121,141)(H4,95,96,102)(H4,97,98,103)(H4,99,100,104)/t48-,49+,54-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,73-,74-/m0/s1

>  <InChI Key>
ADIPPIRPTZGATB-WPHLCDRXSA-N

