
 7alpha-Hydroxycholesterol

 75 78  0  0  0  0  0  0  0  0999 V2000
    4.6583    9.3119   -0.3565 C   0  0  0  0  0
    5.8232    9.4863    0.6189 C   0  0  0  0  0
    5.5359   10.6561    1.5632 C   0  0  0  0  0
    6.1017    8.2127    1.4382 C   0  0  0  0  0
    6.4959    7.0067    0.5783 C   0  0  0  0  0
    6.8612    5.8054    1.4564 C   0  0  0  0  0
    7.2995    4.5387    0.6907 C   0  0  0  0  0
    6.1190    4.0000   -0.1375 C   0  0  0  0  0
    8.5741    4.7013   -0.1876 C   0  0  0  0  0
    8.9539    3.3646   -0.8893 C   0  0  0  0  0
   10.4802    3.3263   -1.0102 C   0  0  0  0  0
   10.9252    4.7243   -0.6102 C   0  0  0  0  0
    9.9130    5.1355    0.4900 C   0  0  0  0  0
   10.0982    6.6506    0.6872 C   0  0  0  0  0
   11.5365    7.0082    1.0934 C   0  0  0  0  0
   12.6301    6.4281    0.1585 C   0  0  0  0  0
   12.3931    4.9308   -0.1945 C   0  0  0  0  0
   13.3710    4.4964   -1.3052 C   0  0  0  0  0
   14.7707    4.9681   -1.0734 C   0  0  0  0  0
   15.1263    5.9077   -0.1777 C   0  0  0  0  0
   14.1064    6.6737    0.6775 C   0  0  0  0  0
   14.4208    8.1953    0.5677 C   0  0  0  0  0
   15.8849    8.5528    0.8279 C   0  0  0  0  0
   16.8253    7.7760   -0.0888 C   0  0  0  0  0
   16.5837    6.2689    0.0119 C   0  0  0  0  0
   18.1674    8.0803    0.2855 O   0  0  0  0  0
   14.2635    6.2191    2.1490 C   0  0  0  0  0
   13.4249    3.0754   -1.3758 O   0  0  0  0  0
   10.1209    4.3846    1.8282 C   0  0  0  0  0
    4.8979    8.5822   -1.1362 H   0  0  0  0  0
    4.4277   10.2568   -0.8604 H   0  0  0  0  0
    3.7538    8.9748    0.1612 H   0  0  0  0  0
    6.7213    9.7345    0.0394 H   0  0  0  0  0
    4.6466   10.4649    2.1736 H   0  0  0  0  0
    5.3677   11.5797    0.9995 H   0  0  0  0  0
    6.3807   10.8279    2.2386 H   0  0  0  0  0
    5.2189    7.9574    2.0384 H   0  0  0  0  0
    6.9136    8.4211    2.1472 H   0  0  0  0  0
    7.3378    7.2835   -0.0632 H   0  0  0  0  0
    5.6615    6.7360   -0.0756 H   0  0  0  0  0
    5.9887    5.5502    2.0735 H   0  0  0  0  0
    7.6367    6.0918    2.1721 H   0  0  0  0  0
    7.5052    3.7746    1.4523 H   0  0  0  0  0
    5.9199    4.6275   -1.0118 H   0  0  0  0  0
    5.2067    3.9549    0.4672 H   0  0  0  0  0
    6.3129    2.9837   -0.4942 H   0  0  0  0  0
    8.3460    5.4222   -0.9859 H   0  0  0  0  0
    8.4858    3.3133   -1.8790 H   0  0  0  0  0
    8.6176    2.4895   -0.3220 H   0  0  0  0  0
   10.7864    3.0719   -2.0299 H   0  0  0  0  0
   10.8933    2.5653   -0.3390 H   0  0  0  0  0
   10.7530    5.3631   -1.4926 H   0  0  0  0  0
    9.8535    7.1843   -0.2403 H   0  0  0  0  0
    9.4221    7.0385    1.4536 H   0  0  0  0  0
   11.6190    8.1009    1.1187 H   0  0  0  0  0
   11.6863    6.6697    2.1221 H   0  0  0  0  0
   12.5251    6.9792   -0.7902 H   0  0  0  0  0
   12.5896    4.3072    0.6854 H   0  0  0  0  0
   13.0362    4.8623   -2.2825 H   0  0  0  0  0
   15.5309    4.4851   -1.6843 H   0  0  0  0  0
   13.7990    8.7661    1.2677 H   0  0  0  0  0
   14.1601    8.5522   -0.4382 H   0  0  0  0  0
   16.1446    8.3716    1.8784 H   0  0  0  0  0
   16.0353    9.6290    0.6754 H   0  0  0  0  0
   16.6838    8.1092   -1.1239 H   0  0  0  0  0
   16.9317    5.9001    0.9854 H   0  0  0  0  0
   17.2224    5.7601   -0.7219 H   0  0  0  0  0
   18.7569    7.5944   -0.3164 H   0  0  0  0  0
   13.7032    6.8657    2.8327 H   0  0  0  0  0
   15.3028    6.2518    2.4915 H   0  0  0  0  0
   13.9150    5.1913    2.2951 H   0  0  0  0  0
   13.7642    2.7609   -0.5204 H   0  0  0  0  0
   11.1240    4.5175    2.2409 H   0  0  0  0  0
    9.9626    3.3063    1.7262 H   0  0  0  0  0
    9.4255    4.7438    2.5931 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>
7alpha-Hydroxycholesterol

>  <PubChem CID>
107722

>  <Formula>
C27H46O2

>  <Molecular Weight>
402.663000

>  <IUPAC Name>
(3S,7S,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-RVOWOUOISA-N

