
 CP55940

 67 68  0  0  0  0  0  0  0  0999 V2000
    0.7821    4.2910   -4.3554 C   0  0  0  0  0
    2.2978    4.2763   -4.2393 C   0  0  0  0  0
    2.7504    4.3482   -2.7808 C   0  0  0  0  0
    4.2761    4.3481   -2.6752 C   0  0  0  0  0
    4.7395    4.4059   -1.2160 C   0  0  0  0  0
    6.2716    4.4177   -1.1335 C   0  0  0  0  0
    6.8816    4.4464    0.3004 C   0  0  0  0  0
    6.4021    5.7005    1.0690 C   0  0  0  0  0
    6.3957    3.2243    1.1182 C   0  0  0  0  0
    8.4181    4.4340    0.1245 C   0  0  0  0  0
    9.1660    5.6167   -0.0034 C   0  0  0  0  0
   10.5520    5.5789   -0.2244 C   0  0  0  0  0
   11.2564    4.3715   -0.3291 C   0  0  0  0  0
   10.5049    3.1982   -0.2123 C   0  0  0  0  0
    9.1205    3.2280    0.0016 C   0  0  0  0  0
   12.7610    4.3682   -0.6096 C   0  0  0  0  0
   13.5841    3.2831    0.1234 C   0  0  0  0  0
   13.6702    1.9165   -0.5642 C   0  0  0  0  0
   13.8644    1.9835   -2.0764 C   0  0  0  0  0
   12.9228    2.9830   -2.7352 C   0  0  0  0  0
   13.0641    4.3946   -2.1387 C   0  0  0  0  0
   14.4636    5.0177   -2.3936 C   0  0  0  0  0
   14.8369    5.1437   -3.8725 C   0  0  0  0  0
   16.2404    5.7123   -4.0469 C   0  0  0  0  0
   16.5489    5.8206   -5.4316 O   0  0  0  0  0
   14.7410    1.1642    0.0103 O   0  0  0  0  0
   11.2380    6.7578   -0.3575 O   0  0  0  0  0
    0.4824    4.2354   -5.4065 H   0  0  0  0  0
    0.3655    5.2100   -3.9315 H   0  0  0  0  0
    0.3401    3.4384   -3.8303 H   0  0  0  0  0
    2.7093    5.1242   -4.7996 H   0  0  0  0  0
    2.6852    3.3621   -4.7043 H   0  0  0  0  0
    2.3424    3.4940   -2.2271 H   0  0  0  0  0
    2.3501    5.2569   -2.3152 H   0  0  0  0  0
    4.6810    5.2074   -3.2235 H   0  0  0  0  0
    4.6758    3.4441   -3.1507 H   0  0  0  0  0
    4.3370    3.5390   -0.6814 H   0  0  0  0  0
    4.3288    5.3052   -0.7445 H   0  0  0  0  0
    6.6398    5.2861   -1.6982 H   0  0  0  0  0
    6.6495    3.5340   -1.6667 H   0  0  0  0  0
    6.5249    6.6161    0.4801 H   0  0  0  0  0
    6.9544    5.8239    2.0077 H   0  0  0  0  0
    5.3394    5.6343    1.3269 H   0  0  0  0  0
    6.4941    2.2880    0.5585 H   0  0  0  0  0
    5.3376    3.3133    1.3914 H   0  0  0  0  0
    6.9615    3.1216    2.0522 H   0  0  0  0  0
    8.6711    6.5804    0.0454 H   0  0  0  0  0
   10.9593    2.2216   -0.3080 H   0  0  0  0  0
    8.6065    2.2710    0.0481 H   0  0  0  0  0
   13.1335    5.3097   -0.1819 H   0  0  0  0  0
   13.2212    3.1515    1.1518 H   0  0  0  0  0
   14.6086    3.6635    0.2457 H   0  0  0  0  0
   12.7699    1.3369   -0.3541 H   0  0  0  0  0
   14.9066    2.2229   -2.3162 H   0  0  0  0  0
   13.6988    0.9867   -2.5026 H   0  0  0  0  0
   13.0979    2.9959   -3.8160 H   0  0  0  0  0
   11.8889    2.6352   -2.6210 H   0  0  0  0  0
   12.3325    5.0435   -2.6388 H   0  0  0  0  0
   15.2403    4.4401   -1.8788 H   0  0  0  0  0
   14.4864    6.0208   -1.9463 H   0  0  0  0  0
   14.1133    5.7823   -4.3925 H   0  0  0  0  0
   14.8005    4.1717   -4.3737 H   0  0  0  0  0
   16.9905    5.0674   -3.5780 H   0  0  0  0  0
   16.3193    6.7099   -3.6039 H   0  0  0  0  0
   16.4884    4.9292   -5.8168 H   0  0  0  0  0
   15.5691    1.6467   -0.1530 H   0  0  0  0  0
   10.6236    7.4955   -0.2127 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  2 32  1  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  5 38  1  0  0  0
  6  7  1  0  0  0
  6 39  1  0  0  0
  6 40  1  0  0  0
  7 10  1  0  0  0
  7  9  1  0  0  0
  7  8  1  0  0  0
  8 41  1  0  0  0
  8 42  1  0  0  0
  8 43  1  0  0  0
  9 44  1  0  0  0
  9 45  1  0  0  0
  9 46  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 47  1  0  0  0
 12 13  2  0  0  0
 12 27  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
 14 48  1  0  0  0
 15 49  1  0  0  0
 16 21  1  0  0  0
 16 17  1  0  0  0
 16 50  1  0  0  0
 17 18  1  0  0  0
 17 51  1  0  0  0
 17 52  1  0  0  0
 18 19  1  0  0  0
 18 26  1  0  0  0
 18 53  1  0  0  0
 19 20  1  0  0  0
 19 54  1  0  0  0
 19 55  1  0  0  0
 20 21  1  0  0  0
 20 56  1  0  0  0
 20 57  1  0  0  0
 21 22  1  0  0  0
 21 58  1  0  0  0
 22 23  1  0  0  0
 22 59  1  0  0  0
 22 60  1  0  0  0
 23 24  1  0  0  0
 23 61  1  0  0  0
 23 62  1  0  0  0
 24 25  1  0  0  0
 24 63  1  0  0  0
 24 64  1  0  0  0
 25 65  1  0  0  0
 26 66  1  0  0  0
 27 67  1  0  0  0
M  END

>  <Chemical Name>
CP55940

>  <PubChem CID>
104895

>  <Formula>
C24H40O3

>  <Molecular Weight>
376.581000

>  <IUPAC Name>
2-[(1R,2R,5R)-5-hydroxy-2-(3-hydroxypropyl)cyclohexyl]-5-(2-methyloctan-2-yl)phenol

>  <XlogP>
6.100

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCCCCCC(C)(C)C1=CC(=C(C=C1)C2CC(CCC2CCCO)O)O

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

>  <InChI Std. ID>
InChI=1S/C24H40O3/c1-4-5-6-7-14-24(2,3)19-11-13-21(23(27)16-19)22-17-20(26)12-10-18(22)9-8-15-25/h11,13,16,18,20,22,25-27H,4-10,12,14-15,17H2,1-3H3/t18-,20-,22-/m1/s1

>  <InChI Key>
YNZFFALZMRAPHQ-SYYKKAFVSA-N

