
 SC46275

 66 67  0  0  0  0  0  0  0  0999 V2000
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    2.8226   -2.8367    1.5896 C   0  0  0  0  0
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    2.6905    0.2560    5.3398 C   0  0  0  0  0
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    3.0396    1.0655    7.5883 C   0  0  0  0  0
    2.3480    2.1041    6.7428 C   0  0  0  0  0
    1.8131    3.0994    7.2138 O   0  0  0  0  0
    2.3693    1.7652    5.2609 C   0  0  0  0  0
    1.0431    2.0553    4.5484 C   0  0  0  0  0
    0.7870    3.5390    4.2387 C   0  0  0  0  0
    1.8214    4.1454    3.3314 C   0  0  0  0  0
    1.6659    4.2853    2.0057 C   0  0  0  0  0
    2.7118    4.8746    1.1007 C   0  0  0  0  0
    2.1100    5.8505    0.0987 C   0  0  0  0  0
    3.1824    6.3701   -0.8207 C   0  0  0  0  0
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    4.9515    0.6628    6.2018 O   0  0  0  0  0
    1.8265   -1.7789    1.1591 C   0  0  0  0  0
    1.5099   -1.4034   -0.0901 C   0  0  0  0  0
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    0.1106    0.6954    0.5546 C   0  0  0  0  0
    2.0875   -3.8445    2.2939 O   0  0  0  0  0
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    4.1559   -2.8458   -0.1520 H   0  0  0  0  0
    4.4876   -1.4898    2.0189 H   0  0  0  0  0
    4.5773   -3.0283    2.8697 H   0  0  0  0  0
    2.9280   -2.3500    4.5414 H   0  0  0  0  0
    3.6390    0.3852    3.3247 H   0  0  0  0  0
    1.7677   -0.2884    5.5923 H   0  0  0  0  0
    3.7732   -0.8638    6.9017 H   0  0  0  0  0
    2.2794    0.5372    8.1704 H   0  0  0  0  0
    3.7848    1.5365    8.2333 H   0  0  0  0  0
    3.2055    2.3075    4.8059 H   0  0  0  0  0
    0.2091    1.6915    5.1627 H   0  0  0  0  0
    1.0026    1.4952    3.6055 H   0  0  0  0  0
    0.7395    4.1287    5.1604 H   0  0  0  0  0
   -0.2058    3.6289    3.7788 H   0  0  0  0  0
    2.7384    4.4879    3.8085 H   0  0  0  0  0
    0.7493    3.9332    1.5368 H   0  0  0  0  0
    3.2043    4.0536    0.5656 H   0  0  0  0  0
    3.4916    5.3808    1.6839 H   0  0  0  0  0
    1.6448    6.7061    0.6022 H   0  0  0  0  0
    1.3235    5.3798   -0.5041 H   0  0  0  0  0
    4.5005    5.1426   -3.5339 H   0  0  0  0  0
    5.3545    6.0386   -2.2623 H   0  0  0  0  0
    4.0996    6.8516   -3.2679 H   0  0  0  0  0
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   -1.9764    1.0247    0.1035 H   0  0  0  0  0
   -1.0018    2.4877   -0.0297 H   0  0  0  0  0
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    1.3398   -4.0970    1.7246 H   0  0  0  0  0
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  1 32  1  0  0  0
  1 33  1  0  0  0
  2 30  1  0  0  0
  2 23  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
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  4  5  2  0  0  0
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  6 11  1  0  0  0
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M  END

>  <Chemical Name>
SC46275

>  <PubChem CID>
5311427

>  <Formula>
C25H36O5

>  <Molecular Weight>
416.558000

>  <IUPAC Name>
methyl (Z)-7-[(1R,2R,3R)-2-[(1E,4R,5E)-6-(cyclopenten-1-yl)-4-hydroxy-4-methylhexa-1,5-dienyl]-3-hydroxy-5-oxocyclopentyl]hept-4-enoate

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(CC=CC1C(CC(=O)C1CCC=CCCC(=O)OC)O)(C=CC2=CCCC2)O

>  <Isomeric SMILES>
C[C@@](C/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1CC/C=C\CCC(=O)OC)O)(/C=C/C2=CCCC2)O

>  <InChI Std. ID>
InChI=1S/C25H36O5/c1-25(29,17-15-19-10-7-8-11-19)16-9-13-21-20(22(26)18-23(21)27)12-5-3-4-6-14-24(28)30-2/h3-4,9-10,13,15,17,20-21,23,27,29H,5-8,11-12,14,16,18H2,1-2H3/b4-3-,13-9+,17-15+/t20-,21-,23-,25-/m1/s1

>  <InChI Key>
ZZVPHCPLTZTOBC-ZNJGPPGCSA-N

