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Filixic acid ABA 10mg

CAT: 0628-A14662-10Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0628-A14662-10Size:10 mg
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CAS Number
38226-84-5

Chemical Information

Filixic acid ABA
CAS Number38226-84-5
PubChem CID15081408
IUPAC Name2-acetyl-4-[[3-[(5-acetyl-2,6-dihydroxy-3,3-dimethyl-4-oxocyclohexa-1,5-dien-1-yl)methyl]-5-butanoyl-2,4,6-trihydroxyphenyl]methyl]-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one
Molecular FormulaC32H36O12
Molecular Weight612.6
XLogP3.3
Topological Polar Surface Area227
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count12
Rotatable Bond Count9
Heavy Atom Count44
Formal Charge0
Complexity1340
SMILES
CCCC(=O)C1=C(C(=C(C(=C1O)CC2=C(C(C(=O)C(=C2O)C(=O)C)(C)C)O)O)CC3=C(C(C(=O)C(=C3O)C(=O)C)(C)C)O)O
InChI
InChI=1S/C32H36O12/c1-8-9-18(35)21-23(37)14(10-16-25(39)19(12(2)33)29(43)31(4,5)27(16)41)22(36)15(24(21)38)11-17-26(40)20(13(3)34)30(44)32(6,7)28(17)42/h36-42H,8-11H2,1-7H3
InChIKey
KMSLYJLZKAMWMU-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Filixic acid ABA
CAS: 38226-84-5
CID: 15081408
Formula: C32H36O12
MW: 612.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight612.6
XLogP33.3
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count12
Rotatable Bond Count9
Exact Mass612.22067658
Monoisotopic Mass612.22067658
Topological Polar Surface Area227 Ų
Heavy Atom Count44
Formal Charge0
Complexity1340
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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