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Pinazaphilone A

CAT: 0013-GTR19277997-02Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19277997-02Size:2 mg
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Description
Pinazaphilone A is a high-purity biochemical reagent suitable for biochemical experiments and drug synthesis research.
CAS Number
1802066-35-8
Smiles
CC1=CC (O) =CC (O) =C1C (=O) O[C@@]1 (C) [C@H] (O) CC2=C (COC (\C=C\C (O) =O) =C2) C1=O
Molecular Formula
C21H20O9
Molecular Weight
416.38
Notes
For research use only.

Chemical Information

Pinazaphilone A

Pinazaphilone A is an azaphilone.

CAS Number1802066-35-8
PubChem CID122182011
IUPAC Name(E)-3-[(6R,7S)-7-(2,4-dihydroxy-6-methylbenzoyl)oxy-6-hydroxy-7-methyl-8-oxo-5,6-dihydro-1H-isochromen-3-yl]prop-2-enoic acid
Molecular FormulaC21H20O9
Molecular Weight416.4
XLogP1.6
Topological Polar Surface Area151
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count9
Rotatable Bond Count5
Heavy Atom Count30
Formal Charge0
Complexity839
SMILES
CC1=CC(=CC(=C1C(=O)O[C@]2([C@@H](CC3=C(C2=O)COC(=C3)/C=C/C(=O)O)O)C)O)O
InChI
InChI=1S/C21H20O9/c1-10-5-12(22)8-15(23)18(10)20(28)30-21(2)16(24)7-11-6-13(3-4-17(25)26)29-9-14(11)19(21)27/h3-6,8,16,22-24H,7,9H2,1-2H3,(H,25,26)/b4-3+/t16-,21+/m1/s1
InChIKey
QPTACLRMSGFDEE-DMDWLKPBSA-N
Chemical Structure
2D Structure
2D structure of Pinazaphilone A
CAS: 1802066-35-8
CID: 122182011
Formula: C21H20O9
MW: 416.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight416.4
XLogP31.6
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count9
Rotatable Bond Count5
Exact Mass416.11073221
Monoisotopic Mass416.11073221
Topological Polar Surface Area151 Ų
Heavy Atom Count30
Formal Charge0
Complexity839
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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