
 [3H]-Iloprost

 58 59  0  0  0  0  0  0  0  0999 V2000
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    9.5093   -1.2697   -3.6048 O   0  0  0  0  0
    5.4722    3.2018   -0.6968 O   0  0  0  0  0
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    8.7585    3.4256   -3.2053 H   0  0  0  0  0
    8.0116    4.0002   -0.9381 H   0  0  0  0  0
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    7.5820    6.4035   -1.3218 H   0  0  0  0  0
    6.2702    5.6256   -0.4372 H   0  0  0  0  0
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    6.0806    1.4126   -3.9839 H   0  0  0  0  0
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    8.1490    0.5740   -5.9606 H   0  0  0  0  0
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    4.8207    2.4864   -0.7951 H   0  0  0  0  0
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  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  3  0  0  0
  3  4  1  0  0  0
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M  END

>  <Chemical Name>
[3H]-Iloprost

>  <PubChem CID>
53320668

>  <Formula>
C22H32O4

>  <Molecular Weight>
362.502000

>  <IUPAC Name>
(5Z)-5-[(3aS,4R,5R,6aR)-5-hydroxy-4-[(E,3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-1-tritio-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC#CCC(C)C(C=CC1C(CC2C1CC(=CCCCC(=O)O)C2)O)O

>  <Isomeric SMILES>
[3H]C\1[C@H]2C[C@H]([C@@H]([C@H]2C/C1=C/CCCC(=O)O)/C=C/[C@H](C(C)CC#CC)O)O

>  <InChI Std. ID>
InChI=1S/C22H32O4/c1-3-4-7-15(2)20(23)11-10-18-19-13-16(8-5-6-9-22(25)26)12-17(19)14-21(18)24/h8,10-11,15,17-21,23-24H,5-7,9,12-14H2,1-2H3,(H,25,26)/b11-10+,16-8+/t15?,17-,18+,19-,20+,21+/m0/s1/i12T/t12?,15?,17-,18+,19-,20+,21+

>  <InChI Key>
HIFJCPQKFCZDDL-URMZZKEUSA-N

