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Cimiracemate A

CAT: 0013-GTR19233228-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19233228-02Size:50 mg
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Description
Cimiracemate A (CAS 478294-16-5) is a natural product suitable for use as an analytical reference standard. It is utilized in phytochemical and pharmacological research, including in vitro studies to investigate its biological activities.
CAS Number
478294-16-5
Smiles
C (=C/C (OCC (CC1=CC (O) =C (O) C=C1) =O) =O) \C2=CC (O) =C (OC) C=C2
Molecular Formula
C19H18O7
Molecular Weight
358.4
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Cimiracemate A

cimiracemate a has been reported in Actaea elata, Actaea japonica, and other organisms with data available.

CAS Number478294-16-5
PubChem CID5315874
IUPAC Name[3-(3,4-dihydroxyphenyl)-2-oxopropyl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
Molecular FormulaC19H18O7
Molecular Weight358.3
XLogP2.5
Topological Polar Surface Area113
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count8
Heavy Atom Count26
Formal Charge0
Complexity504
SMILES
COC1=C(C=C(C=C1)/C=C/C(=O)OCC(=O)CC2=CC(=C(C=C2)O)O)O
InChI
InChI=1S/C19H18O7/c1-25-18-6-3-12(9-17(18)23)4-7-19(24)26-11-14(20)8-13-2-5-15(21)16(22)10-13/h2-7,9-10,21-23H,8,11H2,1H3/b7-4+
InChIKey
BZBZUGSXRITWQR-QPJJXVBHSA-N
Chemical Structure
2D Structure
2D structure of Cimiracemate A
CAS: 478294-16-5
CID: 5315874
Formula: C19H18O7
MW: 358.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight358.3
XLogP32.5
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count8
Exact Mass358.10525291
Monoisotopic Mass358.10525291
Topological Polar Surface Area113 Ų
Heavy Atom Count26
Formal Charge0
Complexity504
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
TN7439-01Cimiracemate A

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