
 7beta,26-dihydroxycholesterol

 76 79  0  0  0  0  0  0  0  0999 V2000
    8.2188   -6.9546   -4.8476 C   0  0  0  0  0
    8.3525   -5.9614   -3.6918 C   0  0  0  0  0
    7.1894   -6.0815   -2.6843 C   0  0  0  0  0
    5.8163   -5.7741   -3.2943 C   0  0  0  0  0
    4.7168   -5.8524   -2.2298 C   0  0  0  0  0
    3.2833   -5.5999   -2.7435 C   0  0  0  0  0
    3.1605   -4.1461   -3.2346 C   0  0  0  0  0
    2.7749   -6.6020   -3.8210 C   0  0  0  0  0
    1.3132   -6.2795   -4.2485 C   0  0  0  0  0
    0.6341   -7.6060   -4.6013 C   0  0  0  0  0
    1.7652   -8.6226   -4.5991 C   0  0  0  0  0
    2.7101   -8.1235   -3.4750 C   0  0  0  0  0
    4.0222   -8.9071   -3.6536 C   0  0  0  0  0
    3.8046  -10.4248   -3.5452 C   0  0  0  0  0
    2.6869  -10.9818   -4.4644 C   0  0  0  0  0
    1.3971  -10.1106   -4.4682 C   0  0  0  0  0
    0.4654  -10.5792   -5.6066 C   0  0  0  0  0
    0.3432  -12.0692   -5.6911 C   0  0  0  0  0
    1.1411  -12.9433   -5.0513 C   0  0  0  0  0
    2.3423  -12.5051   -4.2005 C   0  0  0  0  0
    3.5763  -13.3681   -4.5955 C   0  0  0  0  0
    3.3085  -14.8737   -4.6074 C   0  0  0  0  0
    2.1368  -15.2243   -5.5200 C   0  0  0  0  0
    0.8802  -14.4311   -5.1579 C   0  0  0  0  0
    1.8731  -16.6246   -5.4269 O   0  0  0  0  0
    1.9962  -12.7539   -2.7123 C   0  0  0  0  0
   -0.8474  -10.0701   -5.3978 O   0  0  0  0  0
    2.1422   -8.3391   -2.0505 C   0  0  0  0  0
    9.7012   -6.1734   -2.9894 C   0  0  0  0  0
    9.9026   -5.1688   -2.0039 O   0  0  0  0  0
    9.0960   -6.9118   -5.5024 H   0  0  0  0  0
    7.3458   -6.7307   -5.4681 H   0  0  0  0  0
    8.1220   -7.9815   -4.4787 H   0  0  0  0  0
    8.3389   -4.9426   -4.1005 H   0  0  0  0  0
    7.3592   -5.3884   -1.8507 H   0  0  0  0  0
    7.1790   -7.0917   -2.2549 H   0  0  0  0  0
    5.6019   -6.4835   -4.0968 H   0  0  0  0  0
    5.8394   -4.7734   -3.7388 H   0  0  0  0  0
    4.9382   -5.1142   -1.4467 H   0  0  0  0  0
    4.7618   -6.8210   -1.7238 H   0  0  0  0  0
    2.6252   -5.6775   -1.8678 H   0  0  0  0  0
    3.6753   -3.9980   -4.1890 H   0  0  0  0  0
    3.5864   -3.4497   -2.5037 H   0  0  0  0  0
    2.1133   -3.8589   -3.3718 H   0  0  0  0  0
    3.3988   -6.4817   -4.7184 H   0  0  0  0  0
    1.3129   -5.6026   -5.1108 H   0  0  0  0  0
    0.7474   -5.7898   -3.4477 H   0  0  0  0  0
    0.1358   -7.5453   -5.5740 H   0  0  0  0  0
   -0.1273   -7.8505   -3.8523 H   0  0  0  0  0
    2.2854   -8.5065   -5.5645 H   0  0  0  0  0
    4.4641   -8.6848   -4.6337 H   0  0  0  0  0
    4.7664   -8.6154   -2.9078 H   0  0  0  0  0
    4.7535  -10.9180   -3.7869 H   0  0  0  0  0
    3.6013  -10.6616   -2.4976 H   0  0  0  0  0
    3.0961  -10.9150   -5.4861 H   0  0  0  0  0
    0.8571  -10.2394   -3.5232 H   0  0  0  0  0
    0.8157  -10.2013   -6.5742 H   0  0  0  0  0
   -0.4708  -12.4329   -6.3148 H   0  0  0  0  0
    4.4116  -13.1759   -3.9113 H   0  0  0  0  0
    3.9232  -13.0775   -5.5966 H   0  0  0  0  0
    3.1216  -15.2386   -3.5901 H   0  0  0  0  0
    4.2057  -15.4071   -4.9446 H   0  0  0  0  0
    2.4115  -15.0172   -6.5609 H   0  0  0  0  0
    0.4719  -14.7961   -4.2059 H   0  0  0  0  0
    0.1003  -14.6522   -5.8984 H   0  0  0  0  0
    1.6475  -16.8270   -4.5016 H   0  0  0  0  0
    2.8709  -12.6241   -2.0661 H   0  0  0  0  0
    1.6365  -13.7714   -2.5310 H   0  0  0  0  0
    1.2124  -12.0776   -2.3560 H   0  0  0  0  0
   -1.1791  -10.4671   -4.5746 H   0  0  0  0  0
    1.9002   -9.3842   -1.8406 H   0  0  0  0  0
    1.2271   -7.7639   -1.8782 H   0  0  0  0  0
    2.8669   -8.0337   -1.2889 H   0  0  0  0  0
   10.5244   -6.1075   -3.7089 H   0  0  0  0  0
    9.7416   -7.1535   -2.5019 H   0  0  0  0  0
   10.7649   -5.3439   -1.5901 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 29  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  8  1  0  0  0
  6  7  1  0  0  0
  6 41  1  0  0  0
  7 42  1  0  0  0
  7 43  1  0  0  0
  7 44  1  0  0  0
  8  9  1  0  0  0
  8 12  1  0  0  0
  8 45  1  0  0  0
  9 10  1  0  0  0
  9 46  1  0  0  0
  9 47  1  0  0  0
 10 11  1  0  0  0
 10 48  1  0  0  0
 10 49  1  0  0  0
 11 16  1  0  0  0
 11 12  1  0  0  0
 11 50  1  0  0  0
 12 13  1  0  0  0
 12 28  1  0  0  0
 13 14  1  0  0  0
 13 51  1  0  0  0
 13 52  1  0  0  0
 14 15  1  0  0  0
 14 53  1  0  0  0
 14 54  1  0  0  0
 15 20  1  0  0  0
 15 16  1  0  0  0
 15 55  1  0  0  0
 16 17  1  0  0  0
 16 56  1  0  0  0
 17 18  1  0  0  0
 17 27  1  0  0  0
 17 57  1  0  0  0
 18 19  2  0  0  0
 18 58  1  0  0  0
 19 20  1  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 26  1  0  0  0
 21 22  1  0  0  0
 21 59  1  0  0  0
 21 60  1  0  0  0
 22 23  1  0  0  0
 22 61  1  0  0  0
 22 62  1  0  0  0
 23 24  1  0  0  0
 23 25  1  0  0  0
 23 63  1  0  0  0
 24 64  1  0  0  0
 24 65  1  0  0  0
 25 66  1  0  0  0
 26 67  1  0  0  0
 26 68  1  0  0  0
 26 69  1  0  0  0
 27 70  1  0  0  0
 28 71  1  0  0  0
 28 72  1  0  0  0
 28 73  1  0  0  0
 29 30  1  0  0  0
 29 74  1  0  0  0
 29 75  1  0  0  0
 30 76  1  0  0  0
M  END

>  <Chemical Name>
7beta,26-dihydroxycholesterol

>  <PubChem CID>
52931518

>  <Formula>
C27H46O3

>  <Molecular Weight>
418.662000

>  <IUPAC Name>
(3S,7R,8S,9S,10R,13R,14S,17R)-17-[(2R,6R)-7-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>
6.0

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
3

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

>  <Isomeric SMILES>
C[C@H](CCC[C@@H](C)[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)CO

>  <InChI Std. ID>
InChI=1S/C27H46O3/c1-17(16-28)6-5-7-18(2)21-8-9-22-25-23(11-13-27(21,22)4)26(3)12-10-20(29)14-19(26)15-24(25)30/h15,17-18,20-25,28-30H,5-14,16H2,1-4H3/t17-,18-,20+,21-,22+,23+,24+,25+,26+,27-/m1/s1

>  <InChI Key>
RXMHNAKZMGJANZ-BMOLSTJGSA-N

