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Flagranone A

CAT: 0013-GTR19266189-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19266189-01Size:10 mg
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Description
Flagranone A is a natural compound identified in Arthrobotrys flagrans.
CAS Number
255062-49-8
Smiles
C (/C=C (/C=C/C=C (/CCC=C (C) C) \C) \C) (OC (C) =O) C12C (O1) C (=O) C (COC (C) =O) =CC2=O
Molecular Formula
C26H32O7
Molecular Weight
456.53
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Flagranone A

Flagranone A is a sesquiterpenoid.

CAS Number255062-49-8
PubChem CID10575770
IUPAC Name[6-[(2E,4E,6E)-1-acetyloxy-3,7,11-trimethyldodeca-2,4,6,10-tetraenyl]-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl acetate
Molecular FormulaC26H32O7
Molecular Weight456.5
XLogP4.3
Topological Polar Surface Area99.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count12
Heavy Atom Count33
Formal Charge0
Complexity973
SMILES
CC(=CCC/C(=C/C=C/C(=C/C(C12C(O1)C(=O)C(=CC2=O)COC(=O)C)OC(=O)C)/C)/C)C
InChI
InChI=1S/C26H32O7/c1-16(2)9-7-10-17(3)11-8-12-18(4)13-23(32-20(6)28)26-22(29)14-21(15-31-19(5)27)24(30)25(26)33-26/h8-9,11-14,23,25H,7,10,15H2,1-6H3/b12-8+,17-11+,18-13+
InChIKey
PJRVHWMZLRRRMF-ZQEGAJDDSA-N
Chemical Structure
2D Structure
2D structure of Flagranone A
CAS: 255062-49-8
CID: 10575770
Formula: C26H32O7
MW: 456.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight456.5
XLogP34.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count12
Exact Mass456.21480336
Monoisotopic Mass456.21480336
Topological Polar Surface Area99.3 Ų
Heavy Atom Count33
Formal Charge0
Complexity973
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count3
Defined Bond Stereocenter Count3
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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