
 CHEMBL496452

 80 84  0  0  0  0  0  0  0  0999 V2000
    4.4594    2.2235    6.8186 C   0  0  0  0  0
    4.0136    2.4613    5.3742 C   0  0  0  0  0
    2.7214    3.2804    5.3631 C   0  0  0  0  0
    5.1493    3.1348    4.5787 C   0  0  0  0  0
    4.8236    3.3009    3.0908 C   0  0  0  0  0
    6.0012    3.9000    2.3058 C   0  0  0  0  0
    5.8674    3.7865    0.7616 C   0  0  0  0  0
    4.5034    4.3645    0.3313 C   0  0  0  0  0
    7.0707    4.4799    0.0124 C   0  0  0  0  0
    6.7605    4.7763   -1.4684 C   0  0  0  0  0
    7.0341    3.4574   -2.1799 C   0  0  0  0  0
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    7.7258    1.2367   -1.0687 C   0  0  0  0  0
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   10.6065   -3.3904   -0.1121 O   0  0  0  0  0
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    3.1824   -2.0161   -1.8588 C   0  0  0  0  0
    9.4268    0.6770    0.7204 O   0  0  0  0  0
    9.5482    4.6519   -0.5944 C   0  0  0  0  0
    5.3562    1.5961    6.8512 H   0  0  0  0  0
    3.6758    1.7130    7.3887 H   0  0  0  0  0
    4.6863    3.1680    7.3249 H   0  0  0  0  0
    3.8020    1.4833    4.9232 H   0  0  0  0  0
    2.8935    4.2987    5.7276 H   0  0  0  0  0
    1.9612    2.8165    6.0010 H   0  0  0  0  0
    2.2980    3.3446    4.3562 H   0  0  0  0  0
    6.0565    2.5243    4.6756 H   0  0  0  0  0
    5.3803    4.1153    5.0139 H   0  0  0  0  0
    3.9582    3.9631    2.9925 H   0  0  0  0  0
    4.5531    2.3266    2.6679 H   0  0  0  0  0
    6.8993    3.3842    2.6380 H   0  0  0  0  0
    6.1199    4.9528    2.5912 H   0  0  0  0  0
    5.8517    2.7235    0.5032 H   0  0  0  0  0
    3.6702    3.9213    0.8826 H   0  0  0  0  0
    4.4715    5.4492    0.4800 H   0  0  0  0  0
    4.2832    4.1418   -0.7164 H   0  0  0  0  0
    7.2731    5.4315    0.5212 H   0  0  0  0  0
    5.7601    5.1583   -1.6757 H   0  0  0  0  0
    7.4196    5.5604   -1.8558 H   0  0  0  0  0
    6.0897    2.9045   -2.2357 H   0  0  0  0  0
    7.3711    3.6331   -3.2074 H   0  0  0  0  0
    9.0301    2.6276   -1.9687 H   0  0  0  0  0
   10.0755    2.9543    1.0538 H   0  0  0  0  0
    8.7987    3.6288    1.9813 H   0  0  0  0  0
    8.2649    1.4210    2.3759 H   0  0  0  0  0
    6.9091    0.9243   -3.0016 H   0  0  0  0  0
    7.0153   -1.4716   -2.7717 H   0  0  0  0  0
    7.3151   -2.2328    2.1829 H   0  0  0  0  0
    8.1547   -0.7956    2.7015 H   0  0  0  0  0
    9.6078   -2.8046    2.3579 H   0  0  0  0  0
   10.1597   -1.4277    1.4678 H   0  0  0  0  0
    8.6975   -3.8765    0.4038 H   0  0  0  0  0
    9.3942   -1.3671   -1.2126 H   0  0  0  0  0
    8.6639   -2.8438   -1.7940 H   0  0  0  0  0
   10.9620   -3.8882    0.6440 H   0  0  0  0  0
    5.3746    0.3088    0.4076 H   0  0  0  0  0
    5.9686    0.2883    2.0580 H   0  0  0  0  0
    5.3096   -1.1874    1.3477 H   0  0  0  0  0
    6.4069   -3.3410   -1.0604 H   0  0  0  0  0
    2.7559   -1.0646   -2.1847 H   0  0  0  0  0
    3.0489   -2.1443   -0.7812 H   0  0  0  0  0
    2.6628   -2.8222   -2.3836 H   0  0  0  0  0
   10.5068    4.1282   -0.6983 H   0  0  0  0  0
    9.6805    5.4454    0.1500 H   0  0  0  0  0
    9.3730    5.1244   -1.5638 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
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  4  5  1  0  0  0
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  5  6  1  0  0  0
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  7  9  1  0  0  0
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  9 10  1  0  0  0
  9 13  1  0  0  0
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 14 15  1  0  0  0
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 34 80  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL496452

>  <PubChem CID>
11798740

>  <Formula>
C29H46O5

>  <Molecular Weight>
474.682000

>  <IUPAC Name>


>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C)CCCC(C)C1CCC2C1(CC3C4(C2=CC(C5(C4(CCC(C5)O)C)O)OC(=O)C)O3)C

>  <Isomeric SMILES>
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(C[C@@H]3[C@]4(C2=C[C@@H]([C@@]5([C@@]4(CC[C@@H](C5)O)C)O)OC(=O)C)O3)C

>  <InChI Std. ID>
InChI=1S/C29H46O5/c1-17(2)8-7-9-18(3)21-10-11-22-23-14-24(33-19(4)30)28(32)15-20(31)12-13-27(28,6)29(23)25(34-29)16-26(21,22)5/h14,17-18,20-22,24-25,31-32H,7-13,15-16H2,1-6H3/t18-,20+,21-,22+,24+,25-,26-,27+,28+,29+/m1/s1

>  <InChI Key>
CEJPYZZCYLZKRP-ANNVCDRBSA-N

