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113531-87-6 | [1,1'-Bianthracene]-9,9',10,10'-tetrone, 5,6,7,8-tetrahydro-4,4',5,6,6',7,8-heptahydroxy-2,2'-dimethoxy-7,7'-dimethyl-, (1S,5S,6R,7S,8R)-
CAS No: 113531-87-6 Catalog No: AG0008XD MDL No:
Product Description
Catalog Number:
AG0008XD
Chemical Name:
[1,1'-Bianthracene]-9,9',10,10'-tetrone, 5,6,7,8-tetrahydro-4,4',5,6,6',7,8-heptahydroxy-2,2'-dimethoxy-7,7'-dimethyl-, (1S,5S,6R,7S,8R)-
CAS Number:
113531-87-6
Molecular Formula:
C32H26O13
Molecular Weight:
618.5410
IUPAC Name:
4,6-dihydroxy-2-methoxy-7-methyl-1-[(5S,6R,7S,8R)-4,5,6,7,8-pentahydroxy-2-methoxy-7-methyl-9,10-dioxo-6,8-dihydro-5H-anthracen-1-yl]anthracene-9,10-dione
InChI:
InChI=1S/C32H26O13/c1-9-5-10-11(6-12(9)33)25(36)17-13(34)7-15(44-3)19(21(17)26(10)37)20-16(45-4)8-14(35)18-22(20)28(39)24-23(27(18)38)29(40)31(42)32(2,43)30(24)41/h5-8,29-31,33-35,40-43H,1-4H3/t29-,30+,31+,32-/m0/s1
InChI Key:
YHXUFRJJYFYRSH-BVEPWEIPSA-N
SMILES:
COc1cc(O)c2c(c1c1c(OC)cc(c3c1C(=O)c1cc(C)c(cc1C3=O)O)O)C(=O)C1=C(C2=O)[C@H](O)[C@H]([C@@]([C@@H]1O)(C)O)O
Properties
Complexity:
1310
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
618.137g/mol
Formal Charge:
0
Heavy Atom Count:
45
Hydrogen Bond Acceptor Count:
13
Hydrogen Bond Donor Count:
7
Isotope Atom Count:
0
Molecular Weight:
618.547g/mol
Monoisotopic Mass:
618.137g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
228A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.4
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