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Albaspidin AP 5mg

CAT: 0628-A14840-5Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0628-A14840-5Size:5 mg
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CAS Number
59092-91-0

Chemical Information

Albaspidin AP

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

CAS Number59092-91-0
PubChem CID25096734
IUPAC Name2-acetyl-4-[(2,6-dihydroxy-3,3-dimethyl-4-oxo-5-propanoylcyclohexa-1,5-dien-1-yl)methyl]-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one
Molecular FormulaC22H26O8
Molecular Weight418.4
XLogP1.8
Topological Polar Surface Area149
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Heavy Atom Count30
Formal Charge0
Complexity1010
SMILES
CCC(=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/C22H26O8/c1-7-12(24)14-16(26)11(18(28)22(5,6)20(14)30)8-10-15(25)13(9(2)23)19(29)21(3,4)17(10)27/h25-28H,7-8H2,1-6H3
InChIKey
KINDGCLGBSBXOD-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Albaspidin AP
CAS: 59092-91-0
CID: 25096734
Formula: C22H26O8
MW: 418.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight418.4
XLogP31.8
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Exact Mass418.16276778
Monoisotopic Mass418.16276778
Topological Polar Surface Area149 Ų
Heavy Atom Count30
Formal Charge0
Complexity1010
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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