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139553-70-1 | Pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9,11,13(27),15,17,19(26),21,23-dodecaene-5,11,17,23-tetrasulfonic acid, 25,26,27,28-tetrahydroxy-, hydrate (1:9)
CAS No: 139553-70-1 Catalog No: AG001B9I MDL No:
Product Description
Catalog Number:
AG001B9I
Chemical Name:
Pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9,11,13(27),15,17,19(26),21,23-dodecaene-5,11,17,23-tetrasulfonic acid, 25,26,27,28-tetrahydroxy-, hydrate (1:9)
CAS Number:
139553-70-1
Molecular Formula:
C28H42O25S4
Molecular Weight:
906.8781
IUPAC Name:
25,26,27,28-tetrahydroxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetrasulfonic acid;nonahydrate
InChI:
InChI=1S/C28H24O16S4.9H2O/c29-25-13-1-14-6-22(46(36,37)38)8-16(26(14)30)3-18-10-24(48(42,43)44)12-20(28(18)32)4-19-11-23(47(39,40)41)9-17(27(19)31)2-15(25)7-21(5-13)45(33,34)35;;;;;;;;;/h5-12,29-32H,1-4H2,(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,42,43,44);9*1H2
InChI Key:
SYNGAYKUCBFIDV-UHFFFAOYSA-N
SMILES:
Oc1c2Cc3cc(cc(c3O)Cc3cc(cc(Cc4c(c(Cc1cc(c2)S(=O)(=O)O)cc(c4)S(=O)(=O)O)O)c3O)S(=O)(=O)O)S(=O)(=O)O.O.O.O.O.O.O.O.O.O
Properties
Complexity:
1310
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
10
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
906.09g/mol
Formal Charge:
0
Heavy Atom Count:
57
Hydrogen Bond Acceptor Count:
25
Hydrogen Bond Donor Count:
17
Isotope Atom Count:
0
Molecular Weight:
906.859g/mol
Monoisotopic Mass:
906.09g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
341A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
Literature
| Title | Journal |
|---|---|
| The solubilization of the poorly water soluble drug nifedipine by water soluble 4-sulphonic calix[n]arenes. | European journal of pharmaceutics and biopharmaceutics : official journal of Arbeitsgemeinschaft fur Pharmazeutische Verfahrenstechnik e.V 20041101 |
| Conformation, Inversion Barrier, and Solvent-Induced Conformational Shift in Exo- and Endo/Exo-Calix[4]arenes. | The Journal of organic chemistry 19971128 |
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