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Albaspidin AA 10mg

CAT: 0628-A14845-10Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0628-A14845-10Size:10 mg
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CAS Number
3570-40-9

Chemical Information

Albaspidin AA

2-acetyl-4-[(5-acetyl-2,6-dihydroxy-3,3-dimethyl-4-oxocyclohexa-1,5-dien-1-yl)methyl]-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one has been reported in Dryopteris hawaiiensis and Hypericum drummondii with data available.

CAS Number3570-40-9
PubChem CID14378646
IUPAC Name2-acetyl-4-[(5-acetyl-2,6-dihydroxy-3,3-dimethyl-4-oxocyclohexa-1,5-dien-1-yl)methyl]-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one
Molecular FormulaC21H24O8
Molecular Weight404.4
XLogP1.4
Topological Polar Surface Area149
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Heavy Atom Count29
Formal Charge0
Complexity916
SMILES
CC(=O)C1=C(C(=C(C(C1=O)(C)C)O)CC2=C(C(C(=O)C(=C2O)C(=O)C)(C)C)O)O
InChI
InChI=1S/C21H24O8/c1-8(22)12-14(24)10(16(26)20(3,4)18(12)28)7-11-15(25)13(9(2)23)19(29)21(5,6)17(11)27/h24-27H,7H2,1-6H3
InChIKey
OBCJMBQBESJUST-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Albaspidin AA
CAS: 3570-40-9
CID: 14378646
Formula: C21H24O8
MW: 404.4
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight404.4
XLogP31.4
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Exact Mass404.14711772
Monoisotopic Mass404.14711772
Topological Polar Surface Area149 Ų
Heavy Atom Count29
Formal Charge0
Complexity916
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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