
 CID 21577214

 53 56  0  0  0  0  0  0  0  0999 V2000
    1.2973    2.3858    0.8970 C   0  0  0  0  0
    2.8175    2.4389    1.0419 C   0  0  0  0  0
    3.5023    1.4480    0.0574 C   0  0  0  0  0
    5.0490    1.5177    0.0929 C   0  0  0  0  0
    5.5476    2.8545   -0.3491 C   0  0  0  0  0
    4.5042    3.9129   -0.0791 C   0  0  0  0  0
    3.4475    3.8903    1.0146 C   0  0  0  0  0
    2.4628    5.1017    0.8119 C   0  0  0  0  0
    3.0457    6.5478    0.9700 C   0  0  0  0  0
    3.9196    7.1266   -0.1424 C   0  0  0  0  0
    5.2736    7.1637   -0.0537 C   0  0  0  0  0
    6.2781    7.7410   -1.0444 C   0  0  0  0  0
    7.4393    6.8056   -1.4992 C   0  0  0  0  0
    6.9868    5.5664   -2.2599 C   0  0  0  0  0
    7.1013    4.3524   -1.6737 C   0  0  0  0  0
    6.1237    3.1595   -1.7352 C   0  0  0  0  0
    4.9402    3.5041   -2.4366 O   0  0  0  0  0
    4.1461    4.2815   -1.5030 C   0  0  0  0  0
    6.7868    2.0638   -2.3224 O   0  0  0  0  0
    6.3320    5.8103   -3.5897 C   0  0  0  0  0
    3.1401    7.6839   -1.3088 C   0  0  0  0  0
    4.0710    4.0875    2.4386 C   0  0  0  0  0
    5.8073    3.9134    0.5384 O   0  0  0  0  0
    0.9433    1.3513    0.9621 H   0  0  0  0  0
    0.9646    2.7974   -0.0583 H   0  0  0  0  0
    0.8123    2.9352    1.7106 H   0  0  0  0  0
    3.0105    2.0064    2.0355 H   0  0  0  0  0
    3.1461    1.6374   -0.9638 H   0  0  0  0  0
    3.1905    0.4256    0.3051 H   0  0  0  0  0
    5.4343    0.7251   -0.5563 H   0  0  0  0  0
    5.4061    1.2977    1.1042 H   0  0  0  0  0
    1.6691    5.0198    1.5665 H   0  0  0  0  0
    1.9531    5.0294   -0.1550 H   0  0  0  0  0
    3.5591    6.6464    1.9323 H   0  0  0  0  0
    2.1810    7.2220    1.0714 H   0  0  0  0  0
    5.7348    6.7505    0.8421 H   0  0  0  0  0
    6.7383    8.6068   -0.5496 H   0  0  0  0  0
    5.7815    8.1438   -1.9315 H   0  0  0  0  0
    8.0184    6.5239   -0.6092 H   0  0  0  0  0
    8.1264    7.3776   -2.1347 H   0  0  0  0  0
    7.7357    4.2907   -0.7890 H   0  0  0  0  0
    3.1039    4.0399   -1.7309 H   0  0  0  0  0
    4.2999    5.3238   -1.7439 H   0  0  0  0  0
    7.1008    1.5007   -1.6022 H   0  0  0  0  0
    6.9659    6.4690   -4.1936 H   0  0  0  0  0
    5.3561    6.2879   -3.4826 H   0  0  0  0  0
    6.2131    4.8854   -4.1619 H   0  0  0  0  0
    2.3087    7.0191   -1.5678 H   0  0  0  0  0
    3.7393    7.7903   -2.2153 H   0  0  0  0  0
    2.7263    8.6638   -1.0516 H   0  0  0  0  0
    3.2851    4.1755    3.1980 H   0  0  0  0  0
    4.7025    4.9791    2.5025 H   0  0  0  0  0
    4.7096    3.2434    2.7255 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2  7  1  0  0  0
  2 27  1  0  0  0
  3  4  1  0  0  0
  3 28  1  0  0  0
  3 29  1  0  0  0
  4  5  1  0  0  0
  4 30  1  0  0  0
  4 31  1  0  0  0
  5  6  1  0  0  0
  5 16  1  0  0  0
  5 23  1  0  0  0
  6  7  1  0  0  0
  6 18  1  0  0  0
  6 23  1  0  0  0
  7  8  1  0  0  0
  7 22  1  0  0  0
  8  9  1  0  0  0
  8 32  1  0  0  0
  8 33  1  0  0  0
  9 10  1  0  0  0
  9 34  1  0  0  0
  9 35  1  0  0  0
 10 11  2  0  0  0
 10 21  1  0  0  0
 11 12  1  0  0  0
 11 36  1  0  0  0
 12 13  1  0  0  0
 12 37  1  0  0  0
 12 38  1  0  0  0
 13 14  1  0  0  0
 13 39  1  0  0  0
 13 40  1  0  0  0
 14 15  2  0  0  0
 14 20  1  0  0  0
 15 16  1  0  0  0
 15 41  1  0  0  0
 16 19  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 18 42  1  0  0  0
 18 43  1  0  0  0
 19 44  1  0  0  0
 20 45  1  0  0  0
 20 46  1  0  0  0
 20 47  1  0  0  0
 21 48  1  0  0  0
 21 49  1  0  0  0
 21 50  1  0  0  0
 22 51  1  0  0  0
 22 52  1  0  0  0
 22 53  1  0  0  0
M  END

>  <Chemical Name>
CID 21577214

>  <PubChem CID>
21577214

>  <Formula>
C20H30O3

>  <Molecular Weight>
318.457000

>  <IUPAC Name>


>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1CCC23C4(C1(CCC(=CCCC(=CC2(OC4)O)C)C)C)O3

>  <Isomeric SMILES>
C[C@@H]1CC[C@]23[C@@]4([C@]1(CC/C(=C/CC/C(=C/[C@]2(OC4)O)/C)/C)C)O3

>  <InChI Std. ID>
InChI=1S/C20H30O3/c1-14-6-5-7-15(2)12-20(21)18-11-9-16(3)17(4,10-8-14)19(18,23-18)13-22-20/h6,12,16,21H,5,7-11,13H2,1-4H3/b14-6+,15-12+/t16-,17+,18+,19-,20-/m1/s1

>  <InChI Key>
BDDQFBXIEWOYGH-WHFPEPJISA-N

