
 CHEMBL336087

 83 85  0  0  0  0  0  0  0  0999 V2000
    2.5522    4.2308   -0.4632 C   0  0  0  0  0
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   11.0585    1.4239    2.0532 N   0  0  0  0  0
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    3.4476    4.4415    0.1273 H   0  0  0  0  0
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    0.5504    2.8326   -1.8056 H   0  0  0  0  0
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    3.0122    1.9463   -1.9688 H   0  0  0  0  0
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    7.5556   -0.6333   -1.1379 H   0  0  0  0  0
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   13.1319    1.2614    2.5434 H   0  0  0  0  0
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   13.1922    3.9283    2.3828 H   0  0  0  0  0
   10.5987    4.5764    2.7972 H   0  0  0  0  0
   11.1636    4.2660    1.1514 H   0  0  0  0  0
    9.4909    2.4996    2.9484 H   0  0  0  0  0
    8.2115    4.1903    1.6876 H   0  0  0  0  0
    7.6646    3.3403   -1.1080 H   0  0  0  0  0
    5.3882    2.8449   -1.5015 H   0  0  0  0  0
    6.0487    5.2123   -1.2418 H   0  0  0  0  0
    7.2093    6.2406    1.3972 H   0  0  0  0  0
    5.5748    5.5889    1.1702 H   0  0  0  0  0
    6.0585    7.0722    0.3458 H   0  0  0  0  0
    8.8820    6.1790   -0.6004 H   0  0  0  0  0
    7.6753    7.0101   -1.5936 H   0  0  0  0  0
    8.3559    5.4724   -2.1393 H   0  0  0  0  0
    7.6791   -0.6254    3.6897 H   0  0  0  0  0
    8.2804    0.9813    3.4947 H   0  0  0  0  0
   10.5622    0.5487    6.0160 H   0  0  0  0  0
    5.8743   -2.3459   -1.9588 H   0  0  0  0  0
    5.8642   -3.1088   -0.3924 H   0  0  0  0  0
    7.7087   -4.5595    0.3263 H   0  0  0  0  0
    9.6367   -5.9429   -0.3476 H   0  0  0  0  0
    9.8504   -3.8391   -4.0936 H   0  0  0  0  0
    7.9309   -2.4463   -3.4339 H   0  0  0  0  0
   11.2481   -5.5037   -3.4554 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL336087

>  <PubChem CID>
44357136

>  <Formula>
C29H41N5O8

>  <Molecular Weight>
587.674000

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

>  <XlogP>
1.7

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
8

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

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

>  <InChI Std. ID>
InChI=1S/C29H41N5O8/c1-15(2)12-19-25(38)30-20(13-17-7-9-18(35)10-8-17)26(39)32-21(14-23(36)37)29(42)34-11-5-6-22(34)27(40)33-24(16(3)4)28(41)31-19/h7-10,15-16,19-22,24,35H,5-6,11-14H2,1-4H3,(H,30,38)(H,31,41)(H,32,39)(H,33,40)(H,36,37)/t19-,20+,21+,22-,24+/m1/s1

>  <InChI Key>
CZUTYPMDQXVFIN-WGNYYXNJSA-N

