T3Y

25,26,27,28-tetrahydroxypentacyclo[19.3.1.1~3,7~.1~9,13~.1~15,19~]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaene-5,11,17,23-tetrasulfonic acid

Created: 2011-10-14
Last modified:  2021-03-13

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Chemical Details

Formal Charge0
Atom Count72
Chiral Atom Count0
Bond Count76
Aromatic Bond Count24
2D diagram of T3Y
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Chemical Component Summary

Name25,26,27,28-tetrahydroxypentacyclo[19.3.1.1~3,7~.1~9,13~.1~15,19~]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaene-5,11,17,23-tetrasulfonic acid
Synonyms5,11,17,23-tetra-sulphonato-calix[4]arene-25,26,27,28-tetrol
Systematic Name (OpenEye OEToolkits)n/a
FormulaC28 H24 O16 S4
Molecular Weight744.741
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=S(=O)(O)c1cc5c(O)c(c1)Cc2c(O)c(cc(c2)S(=O)(=O)O)Cc3c(O)c(cc(c3)S(=O)(=O)O)Cc4cc(cc(c4O)C5)S(=O)(=O)O
SMILESCACTVS3.370Oc1c2Cc3cc(cc(Cc4cc(cc(Cc5cc(cc(Cc1cc(c2)[S](O)(=O)=O)c5O)[S](O)(=O)=O)c4O)[S](O)(=O)=O)c3O)[S](O)(=O)=O
SMILESOpenEye OEToolkits1.7.2c1c(cc2c(c1Cc3cc(cc(c3O)Cc4cc(cc(c4O)Cc5cc(cc(c5O)C2)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)O)S(=O)(=O)O
Canonical SMILESCACTVS3.370 Oc1c2Cc3cc(cc(Cc4cc(cc(Cc5cc(cc(Cc1cc(c2)[S](O)(=O)=O)c5O)[S](O)(=O)=O)c4O)[S](O)(=O)=O)c3O)[S](O)(=O)=O
Canonical SMILESOpenEye OEToolkits1.7.2 c1c(cc2c(c1Cc3cc(cc(c3O)Cc4cc(cc(c4O)Cc5cc(cc(c5O)C2)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)O)S(=O)(=O)O
InChIInChI1.03 InChI=1S/C28H24O16S4/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)
InChIKeyInChI1.03 JFYBCAFLVNKHHG-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL1092710
PubChem 644084
ChEMBL CHEMBL1092710
CCDC/CSD AJIQES, MUWLOG, OROXAV, JIHFUE, BUCRIA, AJIMEO, AJIRAP, AJIQAO, AJIQIW, AJIKUC, AJILIR, RADGOT, MUWLIA, AJIMIS, AJINUF, OGICEO, AJIMOY, AJINOZ, REBYEE, AJIKOW, AJILAJ, AJIMAK, GACZAN, REBYEE04, AJIPIV, REBYEE02, AJIKIQ, REBYEE03, APANIP, AJINAL, REBYEE01, AJINIT, PUQVAZ
COD 4509767, 7234850, 7115031, 4513247, 1503675, 7205628