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Cimicifugic acid F

CAT: 0013-GTR19269577Size: 5 mgDry Ice: NoHazardous: No
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Description
Cimicifugic acid F
CAS Number
220618-91-7
Purity
>=98%
Molecular Formula
C21H20O10
Molecular Weight
432.4
Notes
For research use only.

Chemical Information

Cimicifugic acid F

cimicifugic acid f has been reported in Actaea dahurica, Actaea racemosa, and Actaea simplex with data available.

CAS Number220618-91-7
PubChem CID6450179
IUPAC Name(2R,3S)-2-hydroxy-3-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxy-2-[(4-hydroxyphenyl)methyl]butanedioic acid
Molecular FormulaC21H20O10
Molecular Weight432.4
XLogP1.8
Topological Polar Surface Area171
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count10
Rotatable Bond Count10
Heavy Atom Count31
Formal Charge0
Complexity669
SMILES
COC1=C(C=C(C=C1)/C=C/C(=O)O[C@H](C(=O)O)[C@](CC2=CC=C(C=C2)O)(C(=O)O)O)O
InChI
InChI=1S/C21H20O10/c1-30-16-8-4-12(10-15(16)23)5-9-17(24)31-18(19(25)26)21(29,20(27)28)11-13-2-6-14(22)7-3-13/h2-10,18,22-23,29H,11H2,1H3,(H,25,26)(H,27,28)/b9-5+/t18-,21-/m1/s1
InChIKey
WBGMKAAMRFEBHK-PZTMCFHLSA-N
Chemical Structure
2D Structure
2D structure of Cimicifugic acid F
CAS: 220618-91-7
CID: 6450179
Formula: C21H20O10
MW: 432.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight432.4
XLogP31.8
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count10
Rotatable Bond Count10
Exact Mass432.10564683
Monoisotopic Mass432.10564683
Topological Polar Surface Area171 Ų
Heavy Atom Count31
Formal Charge0
Complexity669
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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