
 CHEMBL3581285

 94 96  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3581285

>  <PubChem CID>
122178732

>  <Formula>
C30H47N11O6

>  <Molecular Weight>
657.777000

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

>  <XlogP>
-1.9

>  <Hydrogen Bond Donors>
8

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC1C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N1)CCCN=C(N)N)C)CCCN=C(N)N)CC3=CC=C(C=C3)O

>  <Isomeric SMILES>
C[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N1)CCCN=C(N)N)C)CCCN=C(N)N)CC3=CC=C(C=C3)O

>  <InChI Std. ID>
InChI=1S/C30H47N11O6/c1-17-27(46)41-15-5-8-23(41)26(45)39-21(16-18-9-11-19(42)12-10-18)24(43)38-20(6-3-13-35-29(31)32)28(47)40(2)22(25(44)37-17)7-4-14-36-30(33)34/h9-12,17,20-23,42H,3-8,13-16H2,1-2H3,(H,37,44)(H,38,43)(H,39,45)(H4,31,32,35)(H4,33,34,36)/t17-,20-,21+,22-,23-/m0/s1

>  <InChI Key>
BTIQMJBJPSGGIA-CZIXKKEKSA-N

