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124549-23-1 | 1,3-Benzenedicarboxylic acid, 4,4'-[1,4,10,13-tetraoxa-7,16-diazacyclooctadecane-7,16-diylbis(5-methoxy-6,2-benzofurandiyl)]bis-, tetrakis[(acetyloxy)methyl] ester (9CI)
CAS No: 124549-23-1 Catalog No: AG000M61 MDL No:
Product Description
Catalog Number:
AG000M61
Chemical Name:
1,3-Benzenedicarboxylic acid, 4,4'-[1,4,10,13-tetraoxa-7,16-diazacyclooctadecane-7,16-diylbis(5-methoxy-6,2-benzofurandiyl)]bis-, tetrakis[(acetyloxy)methyl] ester (9CI)
CAS Number:
124549-23-1
Molecular Formula:
C58H62N2O24
Molecular Weight:
1171.1119
IUPAC Name:
bis(acetyloxymethyl) 4-[6-[16-[2-[2,4-bis(acetyloxymethoxycarbonyl)phenyl]-5-methoxy-1-benzofuran-6-yl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-5-methoxy-1-benzofuran-2-yl]benzene-1,3-dicarboxylate
InChI:
InChI=1S/C58H62N2O24/c1-35(61)75-31-79-55(65)39-7-9-43(45(23-39)57(67)81-33-77-37(3)63)51-25-41-27-53(69-5)47(29-49(41)83-51)59-11-15-71-19-21-73-17-13-60(14-18-74-22-20-72-16-12-59)48-30-50-42(28-54(48)70-6)26-52(84-50)44-10-8-40(56(66)80-32-76-36(2)62)24-46(44)58(68)82-34-78-38(4)64/h7-10,23-30H,11-22,31-34H2,1-6H3
InChI Key:
AUKRBWNSOWVABU-UHFFFAOYSA-N
SMILES:
COc1cc2cc(oc2cc1N1CCOCCOCCN(CCOCCOCC1)c1cc2oc(cc2cc1OC)c1ccc(cc1C(=O)OCOC(=O)C)C(=O)OCOC(=O)C)c1ccc(cc1C(=O)OCOC(=O)C)C(=O)OCOC(=O)C
Properties
Complexity:
1990
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
1170.369g/mol
Formal Charge:
0
Heavy Atom Count:
84
Hydrogen Bond Acceptor Count:
26
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
1171.124g/mol
Monoisotopic Mass:
1170.369g/mol
Rotatable Bond Count:
26
Topological Polar Surface Area:
299A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6.5
Literature
| Title | Journal |
|---|---|
| Induction of apoptosis by intracellular potassium ion depletion: using the fluorescent dye PBFI in a 96-well plate method in cultured lung cancer cells. | Toxicology in vitro : an international journal published in association with BIBRA 20060901 |
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