
 CHEMBL3260994

 79 81  0  0  0  0  0  0  0  0999 V2000
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M  CHG  2  30  -1  34   1
M  END

>  <Chemical Name>
CHEMBL3260994

>  <PubChem CID>
90655903

>  <Formula>
C26H45NaO6S

>  <Molecular Weight>
508.690000

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

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCC1C2CC(CCC2(C3CCC4(C(C3C1O)CCC4C(C)CCCOS(=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)CC[C@@H]4[C@H](C)CCCOS(=O)(=O)[O-])C)C)O.[Na+]

>  <InChI Std. ID>
InChI=1S/C26H46O6S.Na/c1-5-18-22-15-17(27)10-12-26(22,4)21-11-13-25(3)19(8-9-20(25)23(21)24(18)28)16(2)7-6-14-32-33(29,30)31;/h16-24,27-28H,5-15H2,1-4H3,(H,29,30,31);/q;+1/p-1/t16-,17-,18-,19-,20+,21+,22+,23+,24-,25-,26-;/m1./s1

>  <InChI Key>
AZRKCUAZCXBMFI-QCEYTSCOSA-M

