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30276-87-0 | [1,2':7',2'':7'',1'''-Quaternaphthalene]-1'',4'',5,5',5''',8,8',8'''-octone, 1',4,4''',8''-tetrahydroxy-2,2''',3',6''-tetramethyl-
CAS No: 30276-87-0 Catalog No: AG002ZFB MDL No:
Product Description
Catalog Number:
AG002ZFB
Chemical Name:
[1,2':7',2'':7'',1'''-Quaternaphthalene]-1'',4'',5,5',5''',8,8',8'''-octone, 1',4,4''',8''-tetrahydroxy-2,2''',3',6''-tetramethyl-
CAS Number:
30276-87-0
Molecular Formula:
C44H26O12
Molecular Weight:
746.6700
IUPAC Name:
8-hydroxy-2-[8-hydroxy-7-(4-hydroxy-2-methyl-5,8-dioxonaphthalen-1-yl)-6-methyl-1,4-dioxonaphthalen-2-yl]-7-(4-hydroxy-2-methyl-5,8-dioxonaphthalen-1-yl)-6-methylnaphthalene-1,4-dione
InChI:
InChI=1S/C44H26O12/c1-15-9-21-27(49)13-19(41(53)35(21)43(55)33(15)31-17(3)11-29(51)37-23(45)5-7-25(47)39(31)37)20-14-28(50)22-10-16(2)34(44(56)36(22)42(20)54)32-18(4)12-30(52)38-24(46)6-8-26(48)40(32)38/h5-14,51-52,55-56H,1-4H3
InChI Key:
HIBRRCAYIWFCBY-UHFFFAOYSA-N
SMILES:
O=C1C(=CC(=O)c2c1c(O)c(c(c2)C)c1c(C)cc(c2c1C(=O)C=CC2=O)O)C1=CC(=O)c2c(C1=O)c(O)c(c(c2)C)c1c(C)cc(c2c1C(=O)C=CC2=O)O
Properties
Complexity:
1810
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
746.142g/mol
Formal Charge:
0
Heavy Atom Count:
56
Hydrogen Bond Acceptor Count:
12
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
746.68g/mol
Monoisotopic Mass:
746.142g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
218A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
7.2
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