
 CHEMBL3581265

107111  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3581265

>  <PubChem CID>
16102652

>  <Formula>
C39H51N11O6

>  <Molecular Weight>
769.908000

>  <IUPAC Name>
2-[3-[(3S,6S,9S,12R,15R)-6-[3-(diaminomethylideneamino)propyl]-12-[(4-hydroxyphenyl)methyl]-3-(naphthalen-2-ylmethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-9-yl]propyl]guanidine

>  <XlogP>
0.7

>  <Hydrogen Bond Donors>
9

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1CC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2C1)CC3=CC4=CC=CC=C4C=C3)CCCN=C(N)N)CCCN=C(N)N)CC5=CC=C(C=C5)O

>  <Isomeric SMILES>
C1C[C@@H]2C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2C1)CC3=CC4=CC=CC=C4C=C3)CCCN=C(N)N)CCCN=C(N)N)CC5=CC=C(C=C5)O

>  <InChI Std. ID>
InChI=1S/C39H51N11O6/c40-38(41)44-17-3-8-28-33(52)46-29(9-4-18-45-39(42)43)34(53)49-31(22-24-11-14-25-6-1-2-7-26(25)20-24)37(56)50-19-5-10-32(50)36(55)48-30(35(54)47-28)21-23-12-15-27(51)16-13-23/h1-2,6-7,11-16,20,28-32,51H,3-5,8-10,17-19,21-22H2,(H,46,52)(H,47,54)(H,48,55)(H,49,53)(H4,40,41,44)(H4,42,43,45)/t28-,29-,30+,31-,32+/m0/s1

>  <InChI Key>
AVNDVFCGYOONJV-FXSYQQGGSA-N

