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Anthraquinone Related Compound 1

CAT: 1596-AR-A02225-01Size: 10 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-A02225-01Size:10 Units
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CAS Number
17062-54-3
Synonyms
4,4',5,5'-tetrahydroxy-2,2'-dimethyl-[9,9'-bianthracene]-10,10' (9H,9'H) -dione
Molecular Formula
C30H22O6
Molecular Weight
478.51
API Name
Anthraquinone

Chemical Information

10-(4,5-dihydroxy-2-methyl-10-oxo-9H-anthracen-9-yl)-1,8-dihydroxy-3-methyl-10H-anthracen-9-one

10-(4,5-dihydroxy-2-methyl-10-oxo-9H-anthracen-9-yl)-1,8-dihydroxy-3-methyl-10H-anthracen-9-one has been reported in Senna obtusifolia, Senna garrettiana, and Senna italica with data available.

CAS Number17062-54-3
PubChem CID438692
IUPAC Name10-(4,5-dihydroxy-2-methyl-10-oxo-9H-anthracen-9-yl)-1,8-dihydroxy-3-methyl-10H-anthracen-9-one
Molecular FormulaC30H22O6
Molecular Weight478.5
XLogP6.5
Topological Polar Surface Area115
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count1
Heavy Atom Count36
Formal Charge0
Complexity804
SMILES
CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2C4C5=C(C(=CC=C5)O)C(=O)C6=C4C=C(C=C6O)C)C=CC=C3O
InChI
InChI=1S/C30H22O6/c1-13-9-17-23(15-5-3-7-19(31)25(15)29(35)27(17)21(33)11-13)24-16-6-4-8-20(32)26(16)30(36)28-18(24)10-14(2)12-22(28)34/h3-12,23-24,31-34H,1-2H3
InChIKey
IXXWTERKUADIKZ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 10-(4,5-dihydroxy-2-methyl-10-oxo-9H-anthracen-9-yl)-1,8-dihydroxy-3-methyl-10H-anthracen-9-one
CAS: 17062-54-3
CID: 438692
Formula: C30H22O6
MW: 478.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight478.5
XLogP36.5
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count1
Exact Mass478.14163842
Monoisotopic Mass478.14163842
Topological Polar Surface Area115 Ų
Heavy Atom Count36
Formal Charge0
Complexity804
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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