
 7beta-Hydroxycholesterol

 75 78  0  0  0  0  0  0  0  0999 V2000
    5.4533    8.8199    0.5834 C   0  0  0  0  0
    6.7632    9.1644    1.2958 C   0  0  0  0  0
    6.5729   10.4238    2.1436 C   0  0  0  0  0
    7.2745    8.0084    2.1781 C   0  0  0  0  0
    7.6001    6.7444    1.3769 C   0  0  0  0  0
    8.1388    5.6243    2.2744 C   0  0  0  0  0
    8.5010    4.3193    1.5297 C   0  0  0  0  0
    7.2213    3.6835    0.9560 C   0  0  0  0  0
    9.5909    4.4751    0.4309 C   0  0  0  0  0
    9.8740    3.1335   -0.3041 C   0  0  0  0  0
   11.3323    3.1757   -0.7755 C   0  0  0  0  0
   11.7951    4.5906   -0.4537 C   0  0  0  0  0
   11.0212    4.9488    0.8411 C   0  0  0  0  0
   11.2027    6.4624    1.0422 C   0  0  0  0  0
   12.6838    6.8498    1.1677 C   0  0  0  0  0
   13.5671    6.3470   -0.0001 C   0  0  0  0  0
   13.3082    4.8563   -0.3663 C   0  0  0  0  0
   14.0210    4.5270   -1.6958 C   0  0  0  0  0
   15.4105    5.0776   -1.7769 C   0  0  0  0  0
   15.9287    5.9872   -0.9301 C   0  0  0  0  0
   15.1116    6.6277    0.2014 C   0  0  0  0  0
   15.3407    8.1679    0.1764 C   0  0  0  0  0
   16.8107    8.5817    0.1195 C   0  0  0  0  0
   17.5223    7.9499   -1.0722 C   0  0  0  0  0
   17.3700    6.4275   -1.0683 C   0  0  0  0  0
   18.9029    8.3022   -1.0046 O   0  0  0  0  0
   15.6176    6.0546    1.5475 C   0  0  0  0  0
   14.1258    3.1168   -1.8547 O   0  0  0  0  0
   11.5139    4.1814    2.0926 C   0  0  0  0  0
    5.5994    8.0279   -0.1574 H   0  0  0  0  0
    5.0598    9.6901    0.0473 H   0  0  0  0  0
    4.6905    8.4865    1.2948 H   0  0  0  0  0
    7.5196    9.3857    0.5319 H   0  0  0  0  0
    5.8409   10.2591    2.9415 H   0  0  0  0  0
    6.2209   11.2584    1.5278 H   0  0  0  0  0
    7.5179   10.7277    2.6057 H   0  0  0  0  0
    6.5297    7.7722    2.9484 H   0  0  0  0  0
    8.1805    8.3357    2.7043 H   0  0  0  0  0
    8.3286    6.9991    0.6017 H   0  0  0  0  0
    6.6971    6.3905    0.8715 H   0  0  0  0  0
    7.3790    5.3917    3.0330 H   0  0  0  0  0
    9.0029    5.9781    2.8430 H   0  0  0  0  0
    8.8716    3.6184    2.2889 H   0  0  0  0  0
    6.8483    4.2382    0.0892 H   0  0  0  0  0
    6.4275    3.6532    1.7103 H   0  0  0  0  0
    7.3971    2.6508    0.6394 H   0  0  0  0  0
    9.2065    5.1685   -0.3305 H   0  0  0  0  0
    9.1939    3.0129   -1.1549 H   0  0  0  0  0
    9.7327    2.2684    0.3541 H   0  0  0  0  0
   11.4051    2.9539   -1.8451 H   0  0  0  0  0
   11.9247    2.4263   -0.2387 H   0  0  0  0  0
   11.4118    5.2299   -1.2667 H   0  0  0  0  0
   10.7654    7.0114    0.1986 H   0  0  0  0  0
   10.6878    6.8123    1.9400 H   0  0  0  0  0
   12.7402    7.9428    1.2268 H   0  0  0  0  0
   13.0559    6.4764    2.1257 H   0  0  0  0  0
   13.2451    6.9320   -0.8773 H   0  0  0  0  0
   13.7191    4.2029    0.4119 H   0  0  0  0  0
   13.4470    4.9115   -2.5469 H   0  0  0  0  0
   16.0200    4.6808   -2.5865 H   0  0  0  0  0
   14.8896    8.6355    1.0595 H   0  0  0  0  0
   14.8329    8.6007   -0.6964 H   0  0  0  0  0
   17.3231    8.3154    1.0522 H   0  0  0  0  0
   16.8850    9.6743    0.0519 H   0  0  0  0  0
   17.1167    8.3657   -2.0024 H   0  0  0  0  0
   17.9629    5.9985   -0.2505 H   0  0  0  0  0
   17.8250    6.0271   -1.9836 H   0  0  0  0  0
   19.3426    7.9143   -1.7806 H   0  0  0  0  0
   15.1916    6.5918    2.4010 H   0  0  0  0  0
   16.7047    6.1332    1.6526 H   0  0  0  0  0
   15.3684    4.9946    1.6593 H   0  0  0  0  0
   14.6852    2.7904   -1.1301 H   0  0  0  0  0
   12.5815    4.3187    2.2827 H   0  0  0  0  0
   11.3478    3.1025    2.0134 H   0  0  0  0  0
   10.9884    4.5254    2.9900 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  4  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  3 34  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  7  1  0  0  0
  6 41  1  0  0  0
  6 42  1  0  0  0
  7  9  1  0  0  0
  7  8  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 10  1  0  0  0
  9 13  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 12  1  0  0  0
 11 50  1  0  0  0
 11 51  1  0  0  0
 12 17  1  0  0  0
 12 13  1  0  0  0
 12 52  1  0  0  0
 13 14  1  0  0  0
 13 29  1  0  0  0
 14 15  1  0  0  0
 14 53  1  0  0  0
 14 54  1  0  0  0
 15 16  1  0  0  0
 15 55  1  0  0  0
 15 56  1  0  0  0
 16 21  1  0  0  0
 16 17  1  0  0  0
 16 57  1  0  0  0
 17 18  1  0  0  0
 17 58  1  0  0  0
 18 19  1  0  0  0
 18 28  1  0  0  0
 18 59  1  0  0  0
 19 20  2  0  0  0
 19 60  1  0  0  0
 20 21  1  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 27  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 63  1  0  0  0
 23 64  1  0  0  0
 24 25  1  0  0  0
 24 26  1  0  0  0
 24 65  1  0  0  0
 25 66  1  0  0  0
 25 67  1  0  0  0
 26 68  1  0  0  0
 27 69  1  0  0  0
 27 70  1  0  0  0
 27 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>
7beta-Hydroxycholesterol

>  <PubChem CID>
473141

>  <Formula>
C27H46O2

>  <Molecular Weight>
402.663000

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

>  <XlogP>
7.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
2

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

>  <Isomeric SMILES>
C[C@H](CCCC(C)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

>  <InChI Std. ID>
InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h16-18,20-25,28-29H,6-15H2,1-5H3/t18-,20+,21-,22+,23+,24+,25+,26+,27-/m1/s1

>  <InChI Key>
OYXZMSRRJOYLLO-KGZHIOMZSA-N

