
 27-hydroxycholesterol

 75 78  0  0  0  0  0  0  0  0999 V2000
    8.1593   -8.7914   -1.1406 C   0  0  0  0  0
    7.5050   -8.1679    0.0931 C   0  0  0  0  0
    6.0036   -8.5039    0.1798 C   0  0  0  0  0
    5.1707   -7.9283   -0.9744 C   0  0  0  0  0
    3.6948   -8.2816   -0.7771 C   0  0  0  0  0
    2.7235   -7.7755   -1.8658 C   0  0  0  0  0
    2.7443   -6.2373   -1.8996 C   0  0  0  0  0
    2.9222   -8.3812   -3.2898 C   0  0  0  0  0
    1.8433   -7.8507   -4.2823 C   0  0  0  0  0
    1.3932   -9.0208   -5.1592 C   0  0  0  0  0
    2.4749  -10.0661   -4.9595 C   0  0  0  0  0
    2.8450   -9.9324   -3.4585 C   0  0  0  0  0
    4.1884  -10.6691   -3.3175 C   0  0  0  0  0
    4.0726  -12.1553   -3.6932 C   0  0  0  0  0
    3.3031  -12.4673   -5.0082 C   0  0  0  0  0
    2.1223  -11.5078   -5.3275 C   0  0  0  0  0
    1.7206  -11.6827   -6.7995 C   0  0  0  0  0
    1.5232  -13.1318   -7.1480 C   0  0  0  0  0
    1.9691  -14.1616   -6.4014 C   0  0  0  0  0
    2.8149  -13.9685   -5.1306 C   0  0  0  0  0
    4.0576  -14.8956   -5.2227 C   0  0  0  0  0
    3.7137  -16.3568   -5.5130 C   0  0  0  0  0
    2.8712  -16.5046   -6.7791 C   0  0  0  0  0
    1.6420  -15.5903   -6.7799 C   0  0  0  0  0
    2.4574  -17.8677   -6.9025 O   0  0  0  0  0
    1.9488  -14.3822   -3.9115 C   0  0  0  0  0
    1.7772  -10.5454   -2.5158 C   0  0  0  0  0
    8.2379   -8.6449    1.3567 C   0  0  0  0  0
    7.7318   -7.9976    2.5172 O   0  0  0  0  0
    9.2373   -8.5983   -1.1484 H   0  0  0  0  0
    7.7505   -8.3728   -2.0648 H   0  0  0  0  0
    8.0099   -9.8763   -1.1619 H   0  0  0  0  0
    7.6037   -7.0764    0.0317 H   0  0  0  0  0
    5.5992   -8.1115    1.1216 H   0  0  0  0  0
    5.8742   -9.5934    0.2159 H   0  0  0  0  0
    5.5189   -8.3278   -1.9303 H   0  0  0  0  0
    5.3012   -6.8414   -1.0021 H   0  0  0  0  0
    3.3653   -7.8703    0.1872 H   0  0  0  0  0
    3.6084   -9.3647   -0.6634 H   0  0  0  0  0
    1.7164   -8.0520   -1.5242 H   0  0  0  0  0
    3.6550   -5.8568   -2.3733 H   0  0  0  0  0
    2.6861   -5.8257   -0.8864 H   0  0  0  0  0
    1.8872   -5.8377   -2.4501 H   0  0  0  0  0
    3.8972   -8.0419   -3.6678 H   0  0  0  0  0
    2.2775   -7.0560   -4.9010 H   0  0  0  0  0
    0.9693   -7.4286   -3.7755 H   0  0  0  0  0
    1.2922   -8.7204   -6.2070 H   0  0  0  0  0
    0.4153   -9.3882   -4.8279 H   0  0  0  0  0
    3.3340   -9.7570   -5.5763 H   0  0  0  0  0
    4.9446  -10.2015   -3.9627 H   0  0  0  0  0
    4.5771  -10.5956   -2.2975 H   0  0  0  0  0
    5.0880  -12.5649   -3.7748 H   0  0  0  0  0
    3.6218  -12.6666   -2.8409 H   0  0  0  0  0
    4.0445  -12.2990   -5.8072 H   0  0  0  0  0
    1.2415  -11.7976   -4.7450 H   0  0  0  0  0
    0.7813  -11.1487   -6.9861 H   0  0  0  0  0
    2.4751  -11.2543   -7.4696 H   0  0  0  0  0
    0.9458  -13.3250   -8.0502 H   0  0  0  0  0
    4.6332  -14.8551   -4.2901 H   0  0  0  0  0
    4.7271  -14.5370   -6.0164 H   0  0  0  0  0
    3.1965  -16.8062   -4.6563 H   0  0  0  0  0
    4.6374  -16.9385   -5.6233 H   0  0  0  0  0
    3.4912  -16.2743   -7.6529 H   0  0  0  0  0
    0.8882  -15.9825   -6.0850 H   0  0  0  0  0
    1.1632  -15.6456   -7.7661 H   0  0  0  0  0
    1.9219  -18.0870   -6.1201 H   0  0  0  0  0
    2.5274  -14.3962   -2.9834 H   0  0  0  0  0
    1.5318  -15.3888   -4.0141 H   0  0  0  0  0
    1.0956  -13.7127   -3.7676 H   0  0  0  0  0
    1.6135  -11.6110   -2.6876 H   0  0  0  0  0
    0.8064  -10.0520   -2.6226 H   0  0  0  0  0
    2.0676  -10.4723   -1.4662 H   0  0  0  0  0
    9.3097   -8.4291    1.2937 H   0  0  0  0  0
    8.1202   -9.7249    1.4952 H   0  0  0  0  0
    7.8429   -7.0400    2.3905 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 28  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  8  1  0  0  0
  6  7  1  0  0  0
  6 40  1  0  0  0
  7 41  1  0  0  0
  7 42  1  0  0  0
  7 43  1  0  0  0
  8  9  1  0  0  0
  8 12  1  0  0  0
  8 44  1  0  0  0
  9 10  1  0  0  0
  9 45  1  0  0  0
  9 46  1  0  0  0
 10 11  1  0  0  0
 10 47  1  0  0  0
 10 48  1  0  0  0
 11 16  1  0  0  0
 11 12  1  0  0  0
 11 49  1  0  0  0
 12 13  1  0  0  0
 12 27  1  0  0  0
 13 14  1  0  0  0
 13 50  1  0  0  0
 13 51  1  0  0  0
 14 15  1  0  0  0
 14 52  1  0  0  0
 14 53  1  0  0  0
 15 20  1  0  0  0
 15 16  1  0  0  0
 15 54  1  0  0  0
 16 17  1  0  0  0
 16 55  1  0  0  0
 17 18  1  0  0  0
 17 56  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
 27 71  1  0  0  0
 27 72  1  0  0  0
 28 29  1  0  0  0
 28 73  1  0  0  0
 28 74  1  0  0  0
 29 75  1  0  0  0
M  END

>  <Chemical Name>
27-hydroxycholesterol

>  <PubChem CID>
123976

>  <Formula>
C27H46O2

>  <Molecular Weight>
402.663000

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

>  <XlogP>
7.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CC(CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)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]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)CO

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

>  <InChI Key>
FYHRJWMENCALJY-YSQMORBQSA-N

