Home Other Building Blocks 100940-55-4
100940-55-4,MFCD00056532
Catalog No.:AA00036P
100940-55-4 | Estra-1,3,5(10)-triene-3,16,17-triol, tris(hydrogen sulfate), trisodium salt, (16α,17β)- (9CI)
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Technical Information
Catalog Number:
AA00036P
Chemical Name:
Estra-1,3,5(10)-triene-3,16,17-triol, tris(hydrogen sulfate), trisodium salt, (16α,17β)- (9CI)
CAS Number:
100940-55-4
Molecular Formula:
C18H21Na3O12S3
Molecular Weight:
594.5164
MDL Number:
MFCD00056532
IUPAC Name:
trisodium;[(8R,9S,13S,14S,16R,17R)-13-methyl-3,16-disulfonatooxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] sulfate
InChI:
InChI=1S/C18H24O12S3.3Na/c1-18-7-6-13-12-5-3-11(28-31(19,20)21)8-10(12)2-4-14(13)15(18)9-16(29-32(22,23)24)17(18)30-33(25,26)27;;;/h3,5,8,13-17H,2,4,6-7,9H2,1H3,(H,19,20,21)(H,22,23,24)(H,25,26,27);;;/q;3*+1/p-3/t13-,14-,15+,16-,17+,18+;;;/m1.../s1
InChI Key:
ACUPNXAJMLSZES-NXOIHXQRSA-K
SMILES:
[O-]S(=O)(=O)O[C@@H]1C[C@@H]2[C@]([C@H]1OS(=O)(=O)[O-])(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)OS(=O)(=O)[O-].[Na+].[Na+].[Na+]
Properties
Computed Properties
 
Complexity:
1010  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
4  
Defined Atom Stereocenter Count:
6  
Defined Bond Stereocenter Count:
0
Exact Mass:
593.989g/mol
Formal Charge:
0
Heavy Atom Count:
36  
Hydrogen Bond Acceptor Count:
12  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
594.503g/mol
Monoisotopic Mass:
593.989g/mol
Rotatable Bond Count:
3  
Topological Polar Surface Area:
224A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0

Synonyms
 
Estriol Trisulfate Trisodium Salt 
100940-55-4 
Estra-1,3,5(10)-triene-3,16,17-triol, tris(hydrogen sulfate), trisodium salt, (16alpha,17beta)- (9CI) 
CTK8E6703 
DTXSID70747733 
AKOS025293954 
RT-012498 
C-44143 
J-000283 
Estra-1,3,5[10]-triene-3,16,17-triol Tris(hydrogensulfate) Trisodium Salt 
Trisodium (16alpha,17beta)-estra-1,3,5(10)-triene-3,16,17-triyl trisulfate 
Literature
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