
 CHEMBL270703

 70 73  0  0  0  0  0  0  0  0999 V2000
    0.9228    1.0944   -1.7967 C   0  0  0  0  0
    1.5560    0.3801   -0.6037 C   0  0  0  0  0
    0.5843    0.5384    0.6183 C   0  0  0  0  0
   -0.7317   -0.2366    0.4868 C   0  0  0  0  0
   -1.5424   -0.1766    1.7783 C   0  0  0  0  0
   -2.7912   -0.8322    1.5985 O   0  0  0  0  0
    2.9835    0.9097   -0.2116 C   0  0  0  0  0
    3.5066    0.0636    1.0058 C   0  0  0  0  0
    4.9145   -0.4299    0.6917 C   0  0  0  0  0
    5.0240   -0.3294   -0.8278 C   0  0  0  0  0
    4.2591    0.9800   -1.1503 C   0  0  0  0  0
    4.2476    1.2011   -2.6859 C   0  0  0  0  0
    4.4145   -0.0470   -3.5583 C   0  0  0  0  0
    3.8552   -1.3273   -2.9384 C   0  0  0  0  0
    4.4469   -1.6064   -1.5223 C   0  0  0  0  0
    5.4652   -2.7656   -1.4776 C   0  0  0  0  0
    4.9841   -4.0519   -2.1604 C   0  0  0  0  0
    3.7593   -3.8625   -3.0710 C   0  0  0  0  0
    3.8555   -2.5678   -3.9214 C   0  0  0  0  0
    2.5934   -2.4802   -4.8327 C   0  0  0  0  0
    2.3559   -3.7325   -5.6829 C   0  0  0  0  0
    2.3264   -5.0139   -4.8520 C   0  0  0  0  0
    3.5229   -5.1345   -3.9097 C   0  0  0  0  0
    1.1147   -5.0863   -4.1013 O   0  0  0  0  0
    5.0974   -2.5864   -4.8513 C   0  0  0  0  0
    6.7012   -2.3476   -2.0547 O   0  0  0  0  0
    3.1682    1.9982   -3.1393 O   0  0  0  0  0
    5.0901    2.2057   -0.6067 C   0  0  0  0  0
    1.3224    0.7099   -2.7381 H   0  0  0  0  0
    1.0738    2.1774   -1.7378 H   0  0  0  0  0
   -0.1544    0.9309   -1.8655 H   0  0  0  0  0
    1.6209   -0.6884   -0.8366 H   0  0  0  0  0
    0.3648    1.6041    0.7696 H   0  0  0  0  0
    1.0628    0.1997    1.5410 H   0  0  0  0  0
   -0.5308   -1.2851    0.2344 H   0  0  0  0  0
   -1.3498    0.1588   -0.3261 H   0  0  0  0  0
   -1.7459    0.8597    2.0639 H   0  0  0  0  0
   -1.0127   -0.6622    2.6034 H   0  0  0  0  0
   -2.6074   -1.7504    1.3360 H   0  0  0  0  0
    2.7985    1.9302    0.1553 H   0  0  0  0  0
    2.8830   -0.8204    1.1840 H   0  0  0  0  0
    3.5012    0.6571    1.9269 H   0  0  0  0  0
    5.6580    0.2108    1.1787 H   0  0  0  0  0
    5.0805   -1.4392    1.0794 H   0  0  0  0  0
    6.0792   -0.2121   -1.1042 H   0  0  0  0  0
    5.1284    1.8023   -2.9551 H   0  0  0  0  0
    5.4887   -0.1907   -3.7244 H   0  0  0  0  0
    3.9606    0.1326   -4.5388 H   0  0  0  0  0
    2.7971   -1.1079   -2.7469 H   0  0  0  0  0
    3.5963   -1.9602   -0.9219 H   0  0  0  0  0
    5.6944   -3.0046   -0.4330 H   0  0  0  0  0
    4.7062   -4.7749   -1.3825 H   0  0  0  0  0
    5.8071   -4.5128   -2.7216 H   0  0  0  0  0
    2.8858   -3.7578   -2.4097 H   0  0  0  0  0
    2.6656   -1.6123   -5.5005 H   0  0  0  0  0
    1.7015   -2.3095   -4.2160 H   0  0  0  0  0
    3.1366   -3.8112   -6.4480 H   0  0  0  0  0
    1.4028   -3.6150   -6.2138 H   0  0  0  0  0
    2.3160   -5.8769   -5.5269 H   0  0  0  0  0
    4.4182   -5.3712   -4.4956 H   0  0  0  0  0
    3.3607   -5.9792   -3.2281 H   0  0  0  0  0
    1.0303   -4.2785   -3.5699 H   0  0  0  0  0
    5.0691   -1.7596   -5.5712 H   0  0  0  0  0
    5.1624   -3.5044   -5.4422 H   0  0  0  0  0
    6.0378   -2.5018   -4.3076 H   0  0  0  0  0
    7.3439   -3.0663   -1.9278 H   0  0  0  0  0
    3.1981    2.8422   -2.6616 H   0  0  0  0  0
    4.6295    3.1500   -0.9176 H   0  0  0  0  0
    6.1177    2.1897   -0.9898 H   0  0  0  0  0
    5.1544    2.2356    0.4851 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  5 38  1  0  0  0
  6 39  1  0  0  0
  7 11  1  0  0  0
  7  8  1  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 41  1  0  0  0
  8 42  1  0  0  0
  9 10  1  0  0  0
  9 43  1  0  0  0
  9 44  1  0  0  0
 10 11  1  0  0  0
 10 15  1  0  0  0
 10 45  1  0  0  0
 11 12  1  0  0  0
 11 28  1  0  0  0
 12 13  1  0  0  0
 12 27  1  0  0  0
 12 46  1  0  0  0
 13 14  1  0  0  0
 13 47  1  0  0  0
 13 48  1  0  0  0
 14 19  1  0  0  0
 14 15  1  0  0  0
 14 49  1  0  0  0
 15 16  1  0  0  0
 15 50  1  0  0  0
 16 17  1  0  0  0
 16 26  1  0  0  0
 16 51  1  0  0  0
 17 18  1  0  0  0
 17 52  1  0  0  0
 17 53  1  0  0  0
 18 19  1  0  0  0
 18 23  1  0  0  0
 18 54  1  0  0  0
 19 20  1  0  0  0
 19 25  1  0  0  0
 20 21  1  0  0  0
 20 55  1  0  0  0
 20 56  1  0  0  0
 21 22  1  0  0  0
 21 57  1  0  0  0
 21 58  1  0  0  0
 22 23  1  0  0  0
 22 24  1  0  0  0
 22 59  1  0  0  0
 23 60  1  0  0  0
 23 61  1  0  0  0
 24 62  1  0  0  0
 25 63  1  0  0  0
 25 64  1  0  0  0
 25 65  1  0  0  0
 26 66  1  0  0  0
 27 67  1  0  0  0
 28 68  1  0  0  0
 28 69  1  0  0  0
 28 70  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL270703

>  <PubChem CID>
5284055

>  <Formula>
C24H42O4

>  <Molecular Weight>
394.596000

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

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(CCCO)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C

>  <Isomeric SMILES>
C[C@H](CCCO)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C

>  <InChI Std. ID>
InChI=1S/C24H42O4/c1-14(5-4-10-25)17-6-7-18-22-19(13-21(28)24(17,18)3)23(2)9-8-16(26)11-15(23)12-20(22)27/h14-22,25-28H,4-13H2,1-3H3/t14-,15+,16-,17-,18+,19+,20-,21+,22+,23+,24-/m1/s1

>  <InChI Key>
BMSROUVLRAQRBY-YHEMGIGTSA-N

