AG0006LU

102088-39-1 | Heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3,5,7(42),9,11,13(41),15,17,19(40),21,23,25(39),27,29,31(38),33,35-octadecaene-5,11,17,23,29,35-hexasulfonic acid, 37,38,39,40,41,42-hexahydroxy-

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CAS Number	102088-39-1
Catalog Number	AG0006LU(AGN-PC-0WBT0L)
Chemical Name	Heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3,5,7(42),9,11,13(41),15,17,19(40),21,23,25(39),27,29,31(38),33,35-octadecaene-5,11,17,23,29,35-hexasulfonic acid, 37,38,39,40,41,42-hexahydroxy-
IUPAC Name	37,38,39,40,41,42-hexahydroxyheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaene-5,11,17,23,29,35-hexasulfonic acid
InChI	InChI=1S/C42H36O24S6/c43-37-19-1-20-8-32(68(52,53)54)10-22(38(20)44)3-24-12-34(70(58,59)60)14-26(40(24)46)5-28-16-36(72(64,65)66)18-30(42(28)48)6-29-17-35(71(61,62)63)15-27(41(29)47)4-25-13-33(69(55,56)57)11-23(39(25)45)2-21(37)9-31(7-19)67(49,50)51/h7-18,43-48H,1-6H2,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)
InChI Key	BXOUPTJVBGEDIR-UHFFFAOYSA-N
MDL Number	MFCD00216907
Molecular Formula	C42H36O24S6
Molecular Weight	1117.1108
SMILES	Oc1c2Cc3c(O)c(Cc4c(O)c(Cc5c(c(Cc6c(c(Cc7c(c(Cc1cc(c2)S(=O)(=O)O)cc(c7)S(=O)(=O)O)O)cc(c6)S(=O)(=O)O)O)cc(c5)S(=O)(=O)O)O)cc(c4)S(=O)(=O)O)cc(c3)S(=O)(=O)O
Synonyms	102088-39-1, 4-Sulfocalix[6]arene, Calix[6]arene-4-sulfonic acid hydrate, Hexahydroxycalix[6]arenehexasulfonic Acid, Heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3,5,7(42),9,11,13(41),15,17,19(40),21,23,25(39),27,29,31(38),33,35-octadecaene-5,11,17,23,29,35-hexasulfonicacid, 37,38,39,40,41,42-hexahydroxy-, MFCD00216907, 4-Sulfocalix[6]arene Hydrate, 4-sulfonic calix[6]arene, ACMC-20m53e, Calix(6)arene-p-sulfonate, AC1MC5W4, SCHEMBL15397119, CTK0H7460, DTXSID50369270, Hexasulfo(hexahydroxy)calix[6]arene, MFCD00143376, FT-0619470, S0470, 4-Sulfocalix[6]arene (contains ca.15% water), I14-59514, 37,38,39,40,41,42-Hexahydroxyheptacyclo[31.3.1.1~3,7~.1~9,13~.1~15,19~.1~21,25~.1~27,31~]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21(39),22,24,27(38),28,30,33,35-octadecaene-5,11,17,23,29, ,35-hexasulfonic acid, CID2724887, CID 2724887,

Complexity	2060
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	1115.992g/mol
Formal Charge	0
Heavy Atom Count	72
Hydrogen Bond Acceptor Count	24
Hydrogen Bond Donor Count	12
Isotope Atom Count	0
Molecular Weight	1117.086g/mol
Monoisotopic Mass	1115.992g/mol
Rotatable Bond Count	6
Topological Polar Surface Area	498A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	1.9

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H315-H319
Packing Group
Precautionary statements	P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
UN Code

Certificate of Analysis

Lot Number