
 CHEMBL2062554

 75 77  0  0  0  0  0  0  0  0999 V2000
    1.7155    0.2675    1.0430 C   0  0  0  0  0
    2.5587   -1.0033    1.0619 C   0  0  0  0  0
    4.0290   -0.7677    0.6655 C   0  0  0  0  0
    5.0010   -1.9407    0.9267 C   0  0  0  0  0
    5.1996   -2.2333    2.4269 C   0  0  0  0  0
    6.3686   -3.1941    2.6640 C   0  0  0  0  0
    6.3202   -4.4328    1.7697 C   0  0  0  0  0
    6.0262   -4.1182    0.2932 C   0  0  0  0  0
    4.7657   -3.2203    0.0706 C   0  0  0  0  0
    4.5023   -2.8820   -1.4628 C   0  0  0  0  0
    5.6232   -3.2012   -2.4588 C   0  0  0  0  0
    5.0247   -3.3330   -3.8658 C   0  0  0  0  0
    4.2350   -2.0934   -4.3603 C   0  0  0  0  0
    4.1820   -0.9941   -3.2584 C   0  0  0  0  0
    3.8707   -1.4901   -1.7981 C   0  0  0  0  0
    4.2032   -0.3554   -0.8023 C   0  0  0  0  0
    5.5529    0.0808   -1.0046 O   0  0  0  0  0
    3.0775   -0.0616   -3.7622 C   0  0  0  0  0
    1.9870   -1.0096   -4.2550 C   0  0  0  0  0
    2.7031   -2.3411   -4.6559 C   0  0  0  0  0
    2.1925   -3.0327   -5.9605 C   0  0  0  0  0
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    1.1760   -0.3927   -5.2331 O   0  0  0  0  0
    4.9877   -1.5473   -5.5933 C   0  0  0  0  0
    3.5491   -4.0663    0.5563 C   0  0  0  0  0
    7.6049   -2.5058    2.4714 O   0  0  0  0  0
    1.3483   -6.6419   -1.8688 Na  0  0  0  0  0
    0.6984    0.0436    1.3819 H   0  0  0  0  0
    1.6360    0.6848    0.0350 H   0  0  0  0  0
    2.1346    1.0300    1.7056 H   0  0  0  0  0
    2.5063   -1.4279    2.0696 H   0  0  0  0  0
    2.0715   -1.7097    0.3892 H   0  0  0  0  0
    4.3909    0.0694    1.2806 H   0  0  0  0  0
    5.9803   -1.5599    0.6032 H   0  0  0  0  0
    5.4055   -1.2905    2.9496 H   0  0  0  0  0
    4.2887   -2.6462    2.8705 H   0  0  0  0  0
    6.3633   -3.5081    3.7135 H   0  0  0  0  0
    7.2799   -4.9618    1.8232 H   0  0  0  0  0
    5.5594   -5.1228    2.1515 H   0  0  0  0  0
    6.9101   -3.6243   -0.1300 H   0  0  0  0  0
    5.9143   -5.0720   -0.2374 H   0  0  0  0  0
    3.7166   -3.5961   -1.7544 H   0  0  0  0  0
    6.4097   -2.4397   -2.4308 H   0  0  0  0  0
    6.0946   -4.1636   -2.2388 H   0  0  0  0  0
    4.3807   -4.2159   -3.8590 H   0  0  0  0  0
    5.8412   -3.5857   -4.5539 H   0  0  0  0  0
    5.1351   -0.4518   -3.2579 H   0  0  0  0  0
    2.7874   -1.6481   -1.7186 H   0  0  0  0  0
    3.5785    0.5162   -1.0147 H   0  0  0  0  0
    5.6999    0.8535   -0.4321 H   0  0  0  0  0
    3.4493    0.5754   -4.5735 H   0  0  0  0  0
    2.6914    0.6251   -3.0037 H   0  0  0  0  0
    1.3110   -1.2335   -3.4206 H   0  0  0  0  0
    2.3887   -3.0181   -3.8562 H   0  0  0  0  0
    1.1029   -3.1207   -5.8388 H   0  0  0  0  0
    3.4151   -2.2693   -7.6276 H   0  0  0  0  0
    2.0693   -1.2090   -7.2169 H   0  0  0  0  0
    1.7750   -2.7067   -8.0623 H   0  0  0  0  0
    3.7662   -4.5665   -5.8194 H   0  0  0  0  0
    2.8229   -4.6399   -7.2662 H   0  0  0  0  0
    2.2544   -6.5226   -6.1448 H   0  0  0  0  0
    0.8546   -5.4793   -6.0536 H   0  0  0  0  0
    1.7358    0.1882   -5.7743 H   0  0  0  0  0
    4.4693   -0.7128   -6.0727 H   0  0  0  0  0
    5.1356   -2.3306   -6.3439 H   0  0  0  0  0
    5.9869   -1.1934   -5.3122 H   0  0  0  0  0
    3.5760   -5.0652    0.1017 H   0  0  0  0  0
    2.5904   -3.6362    0.2653 H   0  0  0  0  0
    3.5259   -4.2166    1.6378 H   0  0  0  0  0
    7.7118   -2.3118    1.5249 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  2 37  1  0  0  0
  3 16  1  0  0  0
  3  4  1  0  0  0
  3 38  1  0  0  0
  4  9  1  0  0  0
  4  5  1  0  0  0
  4 39  1  0  0  0
  5  6  1  0  0  0
  5 40  1  0  0  0
  5 41  1  0  0  0
  6  7  1  0  0  0
  6 31  1  0  0  0
  6 42  1  0  0  0
  7  8  1  0  0  0
  7 43  1  0  0  0
  7 44  1  0  0  0
  8  9  1  0  0  0
  8 45  1  0  0  0
  8 46  1  0  0  0
  9 10  1  0  0  0
  9 30  1  0  0  0
 10 15  1  0  0  0
 10 11  1  0  0  0
 10 47  1  0  0  0
 11 12  1  0  0  0
 11 48  1  0  0  0
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 12 13  1  0  0  0
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 13 14  1  0  0  0
 13 20  1  0  0  0
 13 29  1  0  0  0
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 14 18  1  0  0  0
 14 52  1  0  0  0
 15 16  1  0  0  0
 15 53  1  0  0  0
 16 17  1  0  0  0
 16 54  1  0  0  0
 17 55  1  0  0  0
 18 19  1  0  0  0
 18 56  1  0  0  0
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 19 20  1  0  0  0
 19 28  1  0  0  0
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 20 21  1  0  0  0
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 21 23  1  0  0  0
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 22 63  1  0  0  0
 23 24  1  0  0  0
 23 64  1  0  0  0
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 24 25  1  0  0  0
 24 66  1  0  0  0
 24 67  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 28 68  1  0  0  0
 29 69  1  0  0  0
 29 70  1  0  0  0
 29 71  1  0  0  0
 30 72  1  0  0  0
 30 73  1  0  0  0
 30 74  1  0  0  0
 31 75  1  0  0  0
M  CHG  2  27  -1  32   1
M  END

>  <Chemical Name>
CHEMBL2062554

>  <PubChem CID>
70682210

>  <Formula>
C26H43NaO5

>  <Molecular Weight>
458.615000

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

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCC1C2CC(CCC2(C3CCC4(C(C3C1O)CC(C4C(C)CCC(=O)[O-])O)C)C)O.[Na+]

>  <Isomeric SMILES>
CC[C@@H]1[C@@H]2C[C@@H](CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3[C@@H]1O)C[C@@H]([C@@H]4[C@H](C)CCC(=O)[O-])O)C)C)O.[Na+]

>  <InChI Std. ID>
InChI=1S/C26H44O5.Na/c1-5-16-18-12-15(27)8-10-25(18,3)17-9-11-26(4)19(22(17)24(16)31)13-20(28)23(26)14(2)6-7-21(29)30;/h14-20,22-24,27-28,31H,5-13H2,1-4H3,(H,29,30);/q;+1/p-1/t14-,15-,16-,17+,18+,19+,20+,22-,23+,24-,25-,26+;/m1./s1

>  <InChI Key>
FJWJKQXCFIAJTO-DNTMIVBCSA-M

