
 7alpha, 27-OHC

 76 79  0  0  0  0  0  0  0  0999 V2000
    8.6848   -7.4587   -4.5315 C   0  0  0  0  0
    8.8402   -6.4949   -3.3488 C   0  0  0  0  0
    7.6358   -6.5577   -2.3916 C   0  0  0  0  0
    6.3294   -6.0692   -3.0279 C   0  0  0  0  0
    5.1759   -6.1279   -2.0221 C   0  0  0  0  0
    3.7908   -5.7444   -2.5878 C   0  0  0  0  0
    3.7935   -4.2618   -2.9977 C   0  0  0  0  0
    3.2657   -6.6541   -3.7408 C   0  0  0  0  0
    1.8493   -6.2142   -4.2091 C   0  0  0  0  0
    1.0765   -7.4768   -4.5996 C   0  0  0  0  0
    2.1244   -8.5789   -4.6149 C   0  0  0  0  0
    3.0925   -8.1823   -3.4691 C   0  0  0  0  0
    4.3530   -9.0372   -3.6861 C   0  0  0  0  0
    4.0458  -10.5395   -3.6153 C   0  0  0  0  0
    2.8542  -11.0113   -4.4915 C   0  0  0  0  0
    1.6407  -10.0342   -4.4978 C   0  0  0  0  0
    0.6735  -10.4434   -5.6285 C   0  0  0  0  0
    0.3751  -11.9114   -5.6131 C   0  0  0  0  0
    1.0915  -12.8317   -4.9383 C   0  0  0  0  0
    2.3776  -12.4884   -4.1718 C   0  0  0  0  0
    3.4850  -13.4813   -4.6282 C   0  0  0  0  0
    3.0757  -14.9515   -4.5242 C   0  0  0  0  0
    1.7918  -15.2401   -5.3001 C   0  0  0  0  0
    0.6581  -14.2823   -4.9247 C   0  0  0  0  0
    1.3897  -16.5859   -5.0509 O   0  0  0  0  0
    2.1114  -12.6717   -2.6563 C   0  0  0  0  0
   -0.5708   -9.7704   -5.4771 O   0  0  0  0  0
    2.5002   -8.4247   -2.0577 C   0  0  0  0  0
   10.1309   -6.7989   -2.5759 C   0  0  0  0  0
   11.2589   -6.6130   -3.4211 O   0  0  0  0  0
    9.5627   -7.4290   -5.1852 H   0  0  0  0  0
    7.8210   -7.1978   -5.1502 H   0  0  0  0  0
    8.5560   -8.4900   -4.1853 H   0  0  0  0  0
    8.9206   -5.4804   -3.7604 H   0  0  0  0  0
    7.8456   -5.9382   -1.5099 H   0  0  0  0  0
    7.5064   -7.5858   -2.0295 H   0  0  0  0  0
    6.0895   -6.6836   -3.8985 H   0  0  0  0  0
    6.4666   -5.0412   -3.3812 H   0  0  0  0  0
    5.4082   -5.4549   -1.1858 H   0  0  0  0  0
    5.1313   -7.1251   -1.5759 H   0  0  0  0  0
    3.0857   -5.8197   -1.7491 H   0  0  0  0  0
    4.3859   -4.0941   -3.9017 H   0  0  0  0  0
    4.2062   -3.6391   -2.1965 H   0  0  0  0  0
    2.7796   -3.8978   -3.1896 H   0  0  0  0  0
    3.9342   -6.5321   -4.6047 H   0  0  0  0  0
    1.9335   -5.5328   -5.0640 H   0  0  0  0  0
    1.2965   -5.6863   -3.4239 H   0  0  0  0  0
    0.5924   -7.3542   -5.5741 H   0  0  0  0  0
    0.2917   -7.6796   -3.8622 H   0  0  0  0  0
    2.6571   -8.4878   -5.5755 H   0  0  0  0  0
    4.7973   -8.8140   -4.6649 H   0  0  0  0  0
    5.1221   -8.8108   -2.9433 H   0  0  0  0  0
    4.9493  -11.0861   -3.9126 H   0  0  0  0  0
    3.8815  -10.7878   -2.5645 H   0  0  0  0  0
    3.2422  -11.0088   -5.5236 H   0  0  0  0  0
    1.0869  -10.1229   -3.5560 H   0  0  0  0  0
    1.0799  -10.1713   -6.6090 H   0  0  0  0  0
   -0.5011  -12.2172   -6.1818 H   0  0  0  0  0
    4.3972  -13.3355   -4.0380 H   0  0  0  0  0
    3.7563  -13.2754   -5.6729 H   0  0  0  0  0
    2.9593  -15.2425   -3.4730 H   0  0  0  0  0
    3.8817  -15.5880   -4.9097 H   0  0  0  0  0
    1.9927  -15.1568   -6.3743 H   0  0  0  0  0
    0.2703  -14.5357   -3.9294 H   0  0  0  0  0
   -0.1879  -14.4569   -5.6018 H   0  0  0  0  0
    1.2313  -16.6809   -4.0958 H   0  0  0  0  0
    3.0418  -12.6570   -2.0787 H   0  0  0  0  0
    1.6335  -13.6280   -2.4227 H   0  0  0  0  0
    1.4555  -11.8901   -2.2603 H   0  0  0  0  0
   -0.9521  -10.0614   -4.6317 H   0  0  0  0  0
    2.2127   -9.4644   -1.8847 H   0  0  0  0  0
    1.6081   -7.8166   -1.8768 H   0  0  0  0  0
    3.2249   -8.1831   -1.2753 H   0  0  0  0  0
   10.1364   -7.8308   -2.2083 H   0  0  0  0  0
   10.2367   -6.1229   -1.7209 H   0  0  0  0  0
   12.0487   -6.8216   -2.8938 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>
7alpha, 27-OHC

>  <PubChem CID>
15907756

>  <Formula>
C27H46O3

>  <Molecular Weight>
418.662000

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

