
 SCHEMBL5203473

 66 67  0  0  0  0  0  0  0  0999 V2000
    5.8508    1.4414    1.1969 C   0  0  0  0  0
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    7.0115    3.4691   -0.2139 H   0  0  0  0  0
    5.3882    0.2740   -1.2690 H   0  0  0  0  0
    6.8832    1.2172   -1.3096 H   0  0  0  0  0
    5.4808    1.7528   -2.2398 H   0  0  0  0  0
    3.3972    1.0757   -0.0575 H   0  0  0  0  0
    3.1148    4.8190    0.2760 H   0  0  0  0  0
    2.1331    5.8898    2.1919 H   0  0  0  0  0
    1.8440    2.0696    4.1950 H   0  0  0  0  0
    2.8443    0.9933    2.2469 H   0  0  0  0  0
    0.3454    4.1952    4.7721 H   0  0  0  0  0
    2.1698    3.4596    6.2436 H   0  0  0  0  0
    0.4863    4.9173    7.2182 H   0  0  0  0  0
    2.0252    5.6096    7.7874 H   0  0  0  0  0
    2.0080    7.3418    6.1945 H   0  0  0  0  0
    1.8451    6.7543    4.0869 H   0  0  0  0  0
   -1.1387    6.2734    4.5114 H   0  0  0  0  0
   -0.3718    5.8444    3.0063 H   0  0  0  0  0
    0.3683    8.1174    2.5682 H   0  0  0  0  0
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    3.8981    4.4302    5.0622 H   0  0  0  0  0
    3.5765    3.5258   -1.4326 H   0  0  0  0  0
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M  END

>  <Chemical Name>
SCHEMBL5203473

>  <PubChem CID>
11955256

>  <Formula>
C24H37ClO4

>  <Molecular Weight>
425.006000

>  <IUPAC Name>
methyl 7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxy-2,2-dimethylpropyl)phenyl]cyclopentyl]heptanoate

>  <XlogP>
5.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(C)(C)C(C1=CC=C(C=C1)C2C(CC(C2CCCCCCC(=O)OC)Cl)O)O

>  <Isomeric SMILES>
CC(C)(C)C(C1=CC=C(C=C1)[C@H]2[C@@H](C[C@H]([C@@H]2CCCCCCC(=O)OC)Cl)O)O

>  <InChI Std. ID>
InChI=1S/C24H37ClO4/c1-24(2,3)23(28)17-13-11-16(12-14-17)22-18(19(25)15-20(22)26)9-7-5-6-8-10-21(27)29-4/h11-14,18-20,22-23,26,28H,5-10,15H2,1-4H3/t18-,19+,20+,22+,23?/m0/s1

>  <InChI Key>
BEWXXKHHJWEQTD-ALMFXJGDSA-N

