
 25-Hydroxycholesterol

 75 78  0  0  0  0  0  0  0  0999 V2000
    3.7468    3.2549    2.2197 C   0  0  0  0  0
    4.1173    1.8997    1.6097 C   0  0  0  0  0
    2.8451    1.1938    1.0728 C   0  0  0  0  0
    2.1038    1.9265   -0.0515 C   0  0  0  0  0
    0.8589    1.1361   -0.4747 C   0  0  0  0  0
   -0.0120    1.7923   -1.5648 C   0  0  0  0  0
   -0.6017    3.1272   -1.1085 C   0  0  0  0  0
    0.7376    1.9653   -2.8866 C   0  0  0  0  0
   -1.1234    0.9184   -1.8073 O   0  0  0  0  0
    5.2614    2.0064    0.5604 C   0  0  0  0  0
    5.5962    0.6259   -0.0738 C   0  0  0  0  0
    7.0955    0.6167   -0.3904 C   0  0  0  0  0
    7.5347    2.0532   -0.1561 C   0  0  0  0  0
    6.6599    2.5260    1.0297 C   0  0  0  0  0
    6.8286    4.0556    1.0865 C   0  0  0  0  0
    8.2999    4.4634    1.2945 C   0  0  0  0  0
    9.2951    3.8186    0.2938 C   0  0  0  0  0
    9.0306    2.3056    0.0571 C   0  0  0  0  0
    9.8564    1.8189   -1.1433 C   0  0  0  0  0
   11.2795    2.2812   -1.0941 C   0  0  0  0  0
   11.7354    3.2628   -0.2944 C   0  0  0  0  0
   10.8204    4.0752    0.6377 C   0  0  0  0  0
   11.1282    5.5886    0.4394 C   0  0  0  0  0
   12.6145    5.9399    0.5239 C   0  0  0  0  0
   13.4398    5.1220   -0.4664 C   0  0  0  0  0
   13.2061    3.6199   -0.2935 C   0  0  0  0  0
   14.8240    5.4231   -0.2863 O   0  0  0  0  0
   11.1405    3.6749    2.0994 C   0  0  0  0  0
    7.0566    1.8912    2.3854 C   0  0  0  0  0
    4.5257    3.6085    2.8990 H   0  0  0  0  0
    2.8295    3.1804    2.8137 H   0  0  0  0  0
    3.5921    4.0160    1.4488 H   0  0  0  0  0
    4.4671    1.2638    2.4337 H   0  0  0  0  0
    2.1528    1.0549    1.9146 H   0  0  0  0  0
    3.0974    0.1812    0.7367 H   0  0  0  0  0
    2.7690    2.0561   -0.9101 H   0  0  0  0  0
    1.8083    2.9213    0.2940 H   0  0  0  0  0
    0.2312    0.9470    0.4074 H   0  0  0  0  0
    1.1677    0.1391   -0.8189 H   0  0  0  0  0
   -1.1473    3.0092   -0.1653 H   0  0  0  0  0
   -1.3289    3.4998   -1.8393 H   0  0  0  0  0
    0.1661    3.8945   -0.9732 H   0  0  0  0  0
    1.1464    1.0085   -3.2311 H   0  0  0  0  0
    1.5578    2.6845   -2.8044 H   0  0  0  0  0
    0.0579    2.3111   -3.6743 H   0  0  0  0  0
   -0.7733    0.0659   -2.1175 H   0  0  0  0  0
    4.9169    2.6646   -0.2501 H   0  0  0  0  0
    5.0067    0.4759   -0.9853 H   0  0  0  0  0
    5.3710   -0.2050    0.6041 H   0  0  0  0  0
    7.2840    0.2909   -1.4185 H   0  0  0  0  0
    7.6209   -0.0767    0.2763 H   0  0  0  0  0
    7.2363    2.6184   -1.0549 H   0  0  0  0  0
    6.4645    4.5110    0.1561 H   0  0  0  0  0
    6.2339    4.4924    1.8938 H   0  0  0  0  0
    8.3632    5.5555    1.2175 H   0  0  0  0  0
    8.5718    4.2191    2.3249 H   0  0  0  0  0
    9.0939    4.3135   -0.6703 H   0  0  0  0  0
    9.3639    1.7337    0.9304 H   0  0  0  0  0
    9.8464    0.7226   -1.1685 H   0  0  0  0  0
    9.4146    2.1648   -2.0860 H   0  0  0  0  0
   11.9668    1.7557   -1.7545 H   0  0  0  0  0
   10.5909    6.1875    1.1846 H   0  0  0  0  0
   10.7583    5.9130   -0.5430 H   0  0  0  0  0
   12.9877    5.7901    1.5441 H   0  0  0  0  0
   12.7553    7.0082    0.3195 H   0  0  0  0  0
   13.1772    5.4166   -1.4896 H   0  0  0  0  0
   13.6643    3.2760    0.6423 H   0  0  0  0  0
   13.7514    3.0871   -1.0832 H   0  0  0  0  0
   15.0693    5.1688    0.6199 H   0  0  0  0  0
   10.6541    4.3439    2.8165 H   0  0  0  0  0
   12.2113    3.7225    2.3225 H   0  0  0  0  0
   10.8198    2.6525    2.3220 H   0  0  0  0  0
    8.1016    2.0682    2.6510 H   0  0  0  0  0
    6.9097    0.8068    2.3933 H   0  0  0  0  0
    6.4582    2.3080    3.2018 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2 10  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  4  5  1  0  0  0
  4 36  1  0  0  0
  4 37  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  5 39  1  0  0  0
  6  9  1  0  0  0
  6  8  1  0  0  0
  6  7  1  0  0  0
  7 40  1  0  0  0
  7 41  1  0  0  0
  7 42  1  0  0  0
  8 43  1  0  0  0
  8 44  1  0  0  0
  8 45  1  0  0  0
  9 46  1  0  0  0
 10 11  1  0  0  0
 10 14  1  0  0  0
 10 47  1  0  0  0
 11 12  1  0  0  0
 11 48  1  0  0  0
 11 49  1  0  0  0
 12 13  1  0  0  0
 12 50  1  0  0  0
 12 51  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 52  1  0  0  0
 14 15  1  0  0  0
 14 29  1  0  0  0
 15 16  1  0  0  0
 15 53  1  0  0  0
 15 54  1  0  0  0
 16 17  1  0  0  0
 16 55  1  0  0  0
 16 56  1  0  0  0
 17 22  1  0  0  0
 17 18  1  0  0  0
 17 57  1  0  0  0
 18 19  1  0  0  0
 18 58  1  0  0  0
 19 20  1  0  0  0
 19 59  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
 29 74  1  0  0  0
 29 75  1  0  0  0
M  END

>  <Chemical Name>
25-Hydroxycholesterol

>  <PubChem CID>
65094

>  <Formula>
C27H46O2

>  <Molecular Weight>
402.663000

>  <IUPAC Name>
(3S,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]phenanthren-3-ol

>  <XlogP>
6.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CC(CCCC(C)(C)O)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C

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

>  <InChI Std. ID>
InChI=1S/C27H46O2/c1-18(7-6-14-25(2,3)29)22-10-11-23-21-9-8-19-17-20(28)12-15-26(19,4)24(21)13-16-27(22,23)5/h8,18,20-24,28-29H,6-7,9-17H2,1-5H3/t18-,20+,21+,22-,23+,24+,26+,27-/m1/s1

>  <InChI Key>
INBGSXNNRGWLJU-ZHHJOTBYSA-N

