
 7beta,25-dihydroxycholesterol

 76 79  0  0  0  0  0  0  0  0999 V2000
    3.1985    3.2485    2.0339 C   0  0  0  0  0
    3.4824    1.9501    1.2717 C   0  0  0  0  0
    2.1732    1.4177    0.6320 C   0  0  0  0  0
    1.5017    2.3648   -0.3684 C   0  0  0  0  0
    0.2130    1.7455   -0.9217 C   0  0  0  0  0
   -0.5926    2.6427   -1.8826 C   0  0  0  0  0
   -1.1192    3.9015   -1.1922 C   0  0  0  0  0
    0.1993    3.0164   -3.1365 C   0  0  0  0  0
   -1.7435    1.8961   -2.3003 O   0  0  0  0  0
    4.6561    2.0816    0.2567 C   0  0  0  0  0
    4.9338    0.7409   -0.4796 C   0  0  0  0  0
    6.4461    0.6357   -0.6962 C   0  0  0  0  0
    6.9696    2.0259   -0.3733 C   0  0  0  0  0
    6.0641    2.4961    0.7936 C   0  0  0  0  0
    6.2936    4.0134    0.9143 C   0  0  0  0  0
    7.7673    4.3502    1.1940 C   0  0  0  0  0
    8.7826    3.6881    0.2237 C   0  0  0  0  0
    8.4696    2.1908   -0.0669 C   0  0  0  0  0
    9.3618    1.6863   -1.2186 C   0  0  0  0  0
   10.7931    2.0935   -1.0640 C   0  0  0  0  0
   11.2359    3.0387   -0.2146 C   0  0  0  0  0
   10.2948    3.8840    0.6571 C   0  0  0  0  0
   10.6746    5.3819    0.4667 C   0  0  0  0  0
   12.1615    5.6778    0.6652 C   0  0  0  0  0
   13.0347    4.8178   -0.2463 C   0  0  0  0  0
   12.7176    3.3275   -0.1009 C   0  0  0  0  0
   14.4063    5.0544    0.0598 O   0  0  0  0  0
   10.5063    3.4814    2.1374 C   0  0  0  0  0
    9.3423    0.2630   -1.2568 O   0  0  0  0  0
    6.3781    1.7845    2.1337 C   0  0  0  0  0
    3.9913    3.4774    2.7488 H   0  0  0  0  0
    2.2739    3.1642    2.6174 H   0  0  0  0  0
    3.0972    4.1017    1.3554 H   0  0  0  0  0
    3.7638    1.1957    2.0190 H   0  0  0  0  0
    1.4617    1.2047    1.4420 H   0  0  0  0  0
    2.3591    0.4526    0.1472 H   0  0  0  0  0
    2.1898    2.5807   -1.1915 H   0  0  0  0  0
    1.2675    3.3123    0.1263 H   0  0  0  0  0
   -0.4383    1.4514   -0.0870 H   0  0  0  0  0
    0.4592    0.8043   -1.4326 H   0  0  0  0  0
   -1.6885    3.6428   -0.2918 H   0  0  0  0  0
   -1.8114    4.4430   -1.8480 H   0  0  0  0  0
   -0.3147    4.5872   -0.9097 H   0  0  0  0  0
    0.5777    2.1198   -3.6403 H   0  0  0  0  0
    1.0469    3.6703   -2.9088 H   0  0  0  0  0
   -0.4426    3.5302   -3.8612 H   0  0  0  0  0
   -1.4324    1.1017   -2.7673 H   0  0  0  0  0
    4.3634    2.8180   -0.5055 H   0  0  0  0  0
    4.4051    0.7290   -1.4412 H   0  0  0  0  0
    4.5930   -0.1283    0.0922 H   0  0  0  0  0
    6.6761    0.3346   -1.7236 H   0  0  0  0  0
    6.8719   -0.1189   -0.0259 H   0  0  0  0  0
    6.7523    2.6480   -1.2573 H   0  0  0  0  0
    5.9889    4.5157   -0.0128 H   0  0  0  0  0
    5.6821    4.4462    1.7105 H   0  0  0  0  0
    7.8799    5.4404    1.1501 H   0  0  0  0  0
    7.9772    4.0675    2.2292 H   0  0  0  0  0
    8.6505    4.2119   -0.7368 H   0  0  0  0  0
    8.7050    1.5856    0.8156 H   0  0  0  0  0
    8.9935    2.0480   -2.1850 H   0  0  0  0  0
   11.5006    1.5560   -1.6923 H   0  0  0  0  0
   10.1035    6.0122    1.1580 H   0  0  0  0  0
   10.3970    5.7048   -0.5470 H   0  0  0  0  0
   12.4452    5.5299    1.7140 H   0  0  0  0  0
   12.3587    6.7377    0.4604 H   0  0  0  0  0
   12.8790    5.1209   -1.2887 H   0  0  0  0  0
   13.0882    2.9604    0.8653 H   0  0  0  0  0
   13.2962    2.7706   -0.8481 H   0  0  0  0  0
   14.5547    4.8135    0.9906 H   0  0  0  0  0
   10.0246    4.1906    2.8199 H   0  0  0  0  0
   11.5630    3.4643    2.4239 H   0  0  0  0  0
   10.1064    2.4852    2.3478 H   0  0  0  0  0
    9.7327   -0.0500   -0.4229 H   0  0  0  0  0
    7.4138    1.9165    2.4571 H   0  0  0  0  0
    6.1987    0.7064    2.0783 H   0  0  0  0  0
    5.7604    2.1760    2.9467 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>
7beta,25-dihydroxycholesterol

>  <PubChem CID>
473142

>  <Formula>
C27H46O3

>  <Molecular Weight>
418.662000

>  <IUPAC Name>
(3S,7R,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-CGSQRZAOSA-N

