
 7alpha,25-Dihydroxycholesterol

 76 79  0  0  0  0  0  0  0  0999 V2000
    3.2192    3.3648    1.7033 C   0  0  0  0  0
    3.5191    2.0261    1.0210 C   0  0  0  0  0
    2.2425    1.5047    0.3080 C   0  0  0  0  0
    1.7282    2.4050   -0.8211 C   0  0  0  0  0
    0.4573    1.8329   -1.4634 C   0  0  0  0  0
   -0.1512    2.7378   -2.5562 C   0  0  0  0  0
    0.8239    3.0009   -3.7051 C   0  0  0  0  0
   -1.4359    2.1089   -3.1034 C   0  0  0  0  0
   -0.4916    4.0042   -1.9870 O   0  0  0  0  0
    4.7573    2.0837    0.0803 C   0  0  0  0  0
    5.0627    0.6985   -0.5552 C   0  0  0  0  0
    6.5819    0.6051   -0.7393 C   0  0  0  0  0
    7.0840    2.0122   -0.4498 C   0  0  0  0  0
    6.1358    2.5164    0.6687 C   0  0  0  0  0
    6.3606    4.0355    0.7584 C   0  0  0  0  0
    7.8192    4.3776    1.0950 C   0  0  0  0  0
    8.8672    3.7038    0.1716 C   0  0  0  0  0
    8.5725    2.2006   -0.1100 C   0  0  0  0  0
    9.4944    1.7012   -1.2419 C   0  0  0  0  0
   10.9158    2.1435   -1.0753 C   0  0  0  0  0
   11.3307    3.0959   -0.2190 C   0  0  0  0  0
   10.3620    3.9102    0.6511 C   0  0  0  0  0
   10.7219    5.4189    0.5148 C   0  0  0  0  0
   12.2016    5.7304    0.7393 C   0  0  0  0  0
   13.0928    4.9153   -0.1940 C   0  0  0  0  0
   12.8048    3.4160   -0.0886 C   0  0  0  0  0
   14.4606    5.1705    0.1223 O   0  0  0  0  0
   10.5445    3.4681    2.1239 C   0  0  0  0  0
    9.5052    0.2771   -1.2650 O   0  0  0  0  0
    6.3887    1.8438    2.0401 C   0  0  0  0  0
    3.9610    3.5963    2.4710 H   0  0  0  0  0
    2.2491    3.3367    2.2118 H   0  0  0  0  0
    3.2027    4.1902    0.9850 H   0  0  0  0  0
    3.7276    1.3006    1.8186 H   0  0  0  0  0
    1.4490    1.3892    1.0585 H   0  0  0  0  0
    2.4228    0.4976   -0.0861 H   0  0  0  0  0
    2.5042    2.5055   -1.5848 H   0  0  0  0  0
    1.5162    3.4057   -0.4309 H   0  0  0  0  0
   -0.2868    1.6875   -0.6688 H   0  0  0  0  0
    0.6772    0.8429   -1.8822 H   0  0  0  0  0
    1.6813    3.5979   -3.3762 H   0  0  0  0  0
    0.3423    3.5868   -4.4967 H   0  0  0  0  0
    1.1915    2.0673   -4.1430 H   0  0  0  0  0
   -2.1693    1.9570   -2.3033 H   0  0  0  0  0
   -1.2401    1.1441   -3.5823 H   0  0  0  0  0
   -1.9125    2.7708   -3.8356 H   0  0  0  0  0
   -1.1162    3.8467   -1.2584 H   0  0  0  0  0
    4.5266    2.7761   -0.7412 H   0  0  0  0  0
    4.5495    0.6041   -1.5190 H   0  0  0  0  0
    4.7251   -0.1298    0.0781 H   0  0  0  0  0
    6.8353    0.2758   -1.7521 H   0  0  0  0  0
    7.0036   -0.1235   -0.0378 H   0  0  0  0  0
    6.8889    2.6009   -1.3618 H   0  0  0  0  0
    6.0972    4.5133   -0.1944 H   0  0  0  0  0
    5.7172    4.4908    1.5161 H   0  0  0  0  0
    7.9309    5.4670    1.0383 H   0  0  0  0  0
    7.9927    4.1110    2.1408 H   0  0  0  0  0
    8.7652    4.2150   -0.7998 H   0  0  0  0  0
    8.7911    1.6039    0.7828 H   0  0  0  0  0
    9.1331    2.0461   -2.2177 H   0  0  0  0  0
   11.6402    1.6255   -1.7015 H   0  0  0  0  0
   10.1362    6.0170    1.2230 H   0  0  0  0  0
   10.4489    5.7727   -0.4889 H   0  0  0  0  0
   12.4779    5.5487    1.7852 H   0  0  0  0  0
   12.3844    6.7995    0.5747 H   0  0  0  0  0
   12.9337    5.2442   -1.2278 H   0  0  0  0  0
   13.1748    3.0330    0.8712 H   0  0  0  0  0
   13.4001    2.8901   -0.8462 H   0  0  0  0  0
   14.6094    4.9086    1.0474 H   0  0  0  0  0
   10.0197    4.1367    2.8142 H   0  0  0  0  0
   11.5936    3.4756    2.4367 H   0  0  0  0  0
   10.1749    2.4519    2.2935 H   0  0  0  0  0
    9.9020   -0.0163   -0.4270 H   0  0  0  0  0
    7.4162    1.9659    2.3921 H   0  0  0  0  0
    6.1889    0.7677    2.0164 H   0  0  0  0  0
    5.7481    2.2754    2.8151 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2 10  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  4 38  1  0  0  0
  5  6  1  0  0  0
  5 39  1  0  0  0
  5 40  1  0  0  0
  6  9  1  0  0  0
  6  8  1  0  0  0
  6  7  1  0  0  0
  7 41  1  0  0  0
  7 42  1  0  0  0
  7 43  1  0  0  0
  8 44  1  0  0  0
  8 45  1  0  0  0
  8 46  1  0  0  0
  9 47  1  0  0  0
 10 11  1  0  0  0
 10 14  1  0  0  0
 10 48  1  0  0  0
 11 12  1  0  0  0
 11 49  1  0  0  0
 11 50  1  0  0  0
 12 13  1  0  0  0
 12 51  1  0  0  0
 12 52  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 53  1  0  0  0
 14 15  1  0  0  0
 14 30  1  0  0  0
 15 16  1  0  0  0
 15 54  1  0  0  0
 15 55  1  0  0  0
 16 17  1  0  0  0
 16 56  1  0  0  0
 16 57  1  0  0  0
 17 22  1  0  0  0
 17 18  1  0  0  0
 17 58  1  0  0  0
 18 19  1  0  0  0
 18 59  1  0  0  0
 19 20  1  0  0  0
 19 29  1  0  0  0
 19 60  1  0  0  0
 20 21  2  0  0  0
 20 61  1  0  0  0
 21 22  1  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 28  1  0  0  0
 23 24  1  0  0  0
 23 62  1  0  0  0
 23 63  1  0  0  0
 24 25  1  0  0  0
 24 64  1  0  0  0
 24 65  1  0  0  0
 25 26  1  0  0  0
 25 27  1  0  0  0
 25 66  1  0  0  0
 26 67  1  0  0  0
 26 68  1  0  0  0
 27 69  1  0  0  0
 28 70  1  0  0  0
 28 71  1  0  0  0
 28 72  1  0  0  0
 29 73  1  0  0  0
 30 74  1  0  0  0
 30 75  1  0  0  0
 30 76  1  0  0  0
M  END

>  <Chemical Name>
7alpha,25-Dihydroxycholesterol

>  <PubChem CID>
11954197

>  <Formula>
C27H46O3

>  <Molecular Weight>
418.662000

>  <IUPAC Name>
(3S,7S,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol

>  <XlogP>
5.7

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC(CCCC(C)(C)O)C1CCC2C1(CCC3C2C(C=C4C3(CCC(C4)O)C)O)C

>  <Isomeric SMILES>
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C=C4[C@@]3(CC[C@@H](C4)O)C)O)C

>  <InChI Std. ID>
InChI=1S/C27H46O3/c1-17(7-6-12-25(2,3)30)20-8-9-21-24-22(11-14-27(20,21)5)26(4)13-10-19(28)15-18(26)16-23(24)29/h16-17,19-24,28-30H,6-15H2,1-5H3/t17-,19+,20-,21+,22+,23-,24+,26+,27-/m1/s1

>  <InChI Key>
BQMSKLCEWBSPPY-IKVTXIKFSA-N

