
 CHEMBL3138115

147150  0  0  0  0  0  0  0  0999 V2000
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M  CHG  8  65  -1  68  -1  71  -1  73  -1  74   1  75   1  76   1  77   1
M  END

>  <Chemical Name>
CHEMBL3138115

>  <PubChem CID>
76325891

>  <Formula>
C59H70B2Cl2Na4O10

>  <Molecular Weight>
1123.678000

>  <IUPAC Name>
tetrasodium;5-[1-[3-carboxylato-5-chloro-4-[[3-[hydroxy(oxido)boranyl]phenyl]methoxy]phenyl]-4-[(3S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]but-1-enyl]-3-chloro-2-[[3-[hydroxy(oxido)boranyl]phenyl]methoxy]benzoate

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
B(C1=CC(=CC=C1)COC2=C(C=C(C=C2Cl)C(=CCCC3CCC4(C(C3)CCC5C4CCC6(C5CCC6C(C)CCCC(C)C)C)C)C7=CC(=C(C(=C7)Cl)OCC8=CC=CC(=C8)B(O)[O-])C(=O)[O-])C(=O)[O-])(O)[O-].[Na+].[Na+].[Na+].[Na+]

>  <Isomeric SMILES>
B(C1=CC(=CC=C1)COC2=C(C=C(C=C2Cl)C(=CCC[C@H]3CC[C@@]4([C@H]5CC[C@]6([C@H]([C@@H]5CCC4C3)CC[C@@H]6C(C)CCCC(C)C)C)C)C7=CC(=C(C(=C7)Cl)OCC8=CC=CC(=C8)B(O)[O-])C(=O)[O-])C(=O)[O-])(O)[O-].[Na+].[Na+].[Na+].[Na+]

>  <InChI Std. ID>
InChI=1S/C59H72B2Cl2O10.4Na/c1-35(2)10-6-11-36(3)49-20-21-50-46-19-18-42-26-37(22-24-58(42,4)51(46)23-25-59(49,50)5)12-9-17-45(40-29-47(56(64)65)54(52(62)31-40)72-33-38-13-7-15-43(27-38)60(68)69)41-30-48(57(66)67)55(53(63)32-41)73-34-39-14-8-16-44(28-39)61(70)71;;;;/h7-8,13-17,27-32,35-37,42,46,49-51,68,70H,6,9-12,18-26,33-34H2,1-5H3,(H,64,65)(H,66,67);;;;/q-2;4*+1/p-2/t36?,37-,42?,46-,49+,50-,51-,58-,59+;;;;/m0..../s1

>  <InChI Key>
ABZNJZXRGKGMJC-OIFNYXQLSA-L

