
 CHEMBL2062553

 75 77  0  0  0  0  0  0  0  0999 V2000
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 31 75  1  0  0  0
M  CHG  2  27  -1  32   1
M  END

>  <Chemical Name>
CHEMBL2062553

>  <PubChem CID>
70686469

>  <Formula>
C26H43NaO5

>  <Molecular Weight>
458.615000

>  <IUPAC Name>
sodium;(4R)-4-[(3R,5S,6R,7R,8R,9S,10S,13S,14S,16R,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-YLUKLHMZSA-M

