
 [2Nal2]hNPS

314316  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
[2Nal2]hNPS

>  <PubChem CID>
24778197

>  <Formula>
C97H157N31O28S

>  <Molecular Weight>
2237.572000

>  <IUPAC Name>


>  <XlogP>
-12.4

>  <Hydrogen Bond Donors>
37

>  <Hydrogen Bond Acceptors>
35

>  <Canonical SMILES>
CC(C)C(C(=O)NCC(=O)NC(C(C)O)C(=O)NCC(=O)NC(CCSC)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(C(C)O)C(=O)NC(CO)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCC(=O)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(C)C(=O)NC(CCCCN)C(=O)NC(CO)C(=O)O)NC(=O)CNC(=O)C(CC(=O)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC2=CC3=CC=CC=C3C=C2)NC(=O)C(CO)N

>  <Isomeric SMILES>
C[C@H]([C@@H](C(=O)NCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O)NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC2=CC3=CC=CC=C3C=C2)NC(=O)[C@H](CO)N)O

>  <InChI Std. ID>
InChI=1S/C97H157N31O28S/c1-50(2)76(126-74(137)45-110-81(141)68(43-72(103)135)123-84(144)63(28-19-38-109-97(106)107)119-90(150)67(121-80(140)58(101)47-129)42-55-29-30-56-22-10-11-23-57(56)40-55)92(152)111-46-75(138)127-77(52(4)132)93(153)112-44-73(136)114-65(33-39-157-6)87(147)116-60(25-13-16-35-99)83(143)117-61(26-14-17-36-100)88(148)128-78(53(5)133)94(154)124-69(48-130)91(151)122-66(41-54-20-8-7-9-21-54)89(149)120-64(31-32-71(102)134)86(146)118-62(27-18-37-108-96(104)105)82(142)113-51(3)79(139)115-59(24-12-15-34-98)85(145)125-70(49-131)95(155)156/h7-11,20-23,29-30,40,50-53,58-70,76-78,129-133H,12-19,24-28,31-39,41-49,98-101H2,1-6H3,(H2,102,134)(H2,103,135)(H,110,141)(H,111,152)(H,112,153)(H,113,142)(H,114,136)(H,115,139)(H,116,147)(H,117,143)(H,118,146)(H,119,150)(H,120,149)(H,121,140)(H,122,151)(H,123,144)(H,124,154)(H,125,145)(H,126,137)(H,127,138)(H,128,148)(H,155,156)(H4,104,105,108)(H4,106,107,109)/t51-,52+,53+,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,76-,77-,78-/m0/s1

>  <InChI Key>
NKVZZFVRRBLOPY-RCDGXIGVSA-N

