
 Allopregnanolone

 57 60  0  0  0  0  0  0  0  0999 V2000
    1.2480   -0.1703    1.7893 C   0  0  0  0  0
    1.5737    1.2102    1.2857 C   0  0  0  0  0
    0.6884    2.0710    1.2404 O   0  0  0  0  0
    2.9745    1.5316    0.7589 C   0  0  0  0  0
    4.1136    0.8479    1.5104 C   0  0  0  0  0
    4.3919   -0.4346    0.7383 C   0  0  0  0  0
    3.9865   -0.1745   -0.7296 C   0  0  0  0  0
    3.2499    1.1969   -0.7327 C   0  0  0  0  0
    2.0190    1.2200   -1.6501 C   0  0  0  0  0
    2.2573    0.3950   -2.9124 C   0  0  0  0  0
    2.3063   -1.0952   -2.5475 C   0  0  0  0  0
    3.2536   -1.4048   -1.3460 C   0  0  0  0  0
    4.2885   -2.5144   -1.6142 C   0  0  0  0  0
    3.7692   -3.7440   -2.3491 C   0  0  0  0  0
    2.5139   -3.5118   -3.1969 C   0  0  0  0  0
    2.4194   -2.0712   -3.7735 C   0  0  0  0  0
    1.1221   -1.9706   -4.6346 C   0  0  0  0  0
    0.9992   -3.0603   -5.7035 C   0  0  0  0  0
    1.1382   -4.4672   -5.1309 C   0  0  0  0  0
    2.3839   -4.6184   -4.2614 C   0  0  0  0  0
   -0.0257   -4.8108   -4.3815 O   0  0  0  0  0
    3.6189   -1.7096   -4.6797 C   0  0  0  0  0
    4.2430    2.2766   -1.2655 C   0  0  0  0  0
    1.3357   -0.8953    0.9819 H   0  0  0  0  0
    0.2143   -0.1866    2.1479 H   0  0  0  0  0
    1.8931   -0.4394    2.6267 H   0  0  0  0  0
    3.0732    2.6131    0.9306 H   0  0  0  0  0
    3.8902    0.6503    2.5630 H   0  0  0  0  0
    5.0084    1.4816    1.4909 H   0  0  0  0  0
    5.4487   -0.7145    0.8142 H   0  0  0  0  0
    3.8178   -1.2582    1.1766 H   0  0  0  0  0
    4.9164   -0.0503   -1.3030 H   0  0  0  0  0
    1.7639    2.2508   -1.9246 H   0  0  0  0  0
    1.1333    0.8159   -1.1486 H   0  0  0  0  0
    3.1754    0.7080   -3.4178 H   0  0  0  0  0
    1.4315    0.5880   -3.6049 H   0  0  0  0  0
    1.3032   -1.2970   -2.1330 H   0  0  0  0  0
    2.5922   -1.8153   -0.5708 H   0  0  0  0  0
    5.1298   -2.1012   -2.1824 H   0  0  0  0  0
    4.7328   -2.8439   -0.6661 H   0  0  0  0  0
    3.5479   -4.5313   -1.6162 H   0  0  0  0  0
    4.5850   -4.1415   -2.9667 H   0  0  0  0  0
    1.6608   -3.6379   -2.5129 H   0  0  0  0  0
    1.0685   -0.9970   -5.1363 H   0  0  0  0  0
    0.2404   -2.0218   -3.9831 H   0  0  0  0  0
    1.7616   -2.9031   -6.4752 H   0  0  0  0  0
    0.0229   -2.9559   -6.1926 H   0  0  0  0  0
    1.1898   -5.1855   -5.9563 H   0  0  0  0  0
    3.2711   -4.6224   -4.9056 H   0  0  0  0  0
    2.3539   -5.5915   -3.7550 H   0  0  0  0  0
   -0.1350   -4.1698   -3.6608 H   0  0  0  0  0
    3.4309   -0.7801   -5.2297 H   0  0  0  0  0
    3.8173   -2.4822   -5.4282 H   0  0  0  0  0
    4.5448   -1.5586   -4.1229 H   0  0  0  0  0
    3.7910    3.2746   -1.2335 H   0  0  0  0  0
    4.5384    2.0817   -2.3014 H   0  0  0  0  0
    5.1629    2.3139   -0.6725 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  4  1  0  0  0
  2  3  2  0  0  0
  4  8  1  0  0  0
  4  5  1  0  0  0
  4 27  1  0  0  0
  5  6  1  0  0  0
  5 28  1  0  0  0
  5 29  1  0  0  0
  6  7  1  0  0  0
  6 30  1  0  0  0
  6 31  1  0  0  0
  7  8  1  0  0  0
  7 12  1  0  0  0
  7 32  1  0  0  0
  8  9  1  0  0  0
  8 23  1  0  0  0
  9 10  1  0  0  0
  9 33  1  0  0  0
  9 34  1  0  0  0
 10 11  1  0  0  0
 10 35  1  0  0  0
 10 36  1  0  0  0
 11 16  1  0  0  0
 11 12  1  0  0  0
 11 37  1  0  0  0
 12 13  1  0  0  0
 12 38  1  0  0  0
 13 14  1  0  0  0
 13 39  1  0  0  0
 13 40  1  0  0  0
 14 15  1  0  0  0
 14 41  1  0  0  0
 14 42  1  0  0  0
 15 16  1  0  0  0
 15 20  1  0  0  0
 15 43  1  0  0  0
 16 17  1  0  0  0
 16 22  1  0  0  0
 17 18  1  0  0  0
 17 44  1  0  0  0
 17 45  1  0  0  0
 18 19  1  0  0  0
 18 46  1  0  0  0
 18 47  1  0  0  0
 19 20  1  0  0  0
 19 21  1  0  0  0
 19 48  1  0  0  0
 20 49  1  0  0  0
 20 50  1  0  0  0
 21 51  1  0  0  0
 22 52  1  0  0  0
 22 53  1  0  0  0
 22 54  1  0  0  0
 23 55  1  0  0  0
 23 56  1  0  0  0
 23 57  1  0  0  0
M  END

>  <Chemical Name>
Allopregnanolone

>  <PubChem CID>
9883500

>  <Formula>
C21H34O2

>  <Molecular Weight>
318.501000

>  <IUPAC Name>
1-[(3R,5S,10S,13S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CC(=O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C

>  <Isomeric SMILES>
CC(=O)[C@H]1CCC2[C@@]1(CCC3C2CC[C@@H]4[C@@]3(CC[C@H](C4)O)C)C

>  <InChI Std. ID>
InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15+,16?,17+,18?,19?,20-,21+/m0/s1

>  <InChI Key>
AURFZBICLPNKBZ-LOPWJTSLSA-N

