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Cistanoside F

CAT: 1407-AB2352Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1407-AB2352Size:10 mg
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CAS Number
97411-47-7
Purity
98% (HPLC)
Molecular Formula
C21H28O13
Molecular Weight
488.442

Chemical Information

Cistanoside F

Cistanoside F has been reported in Acanthus ilicifolius, Rehmannia glutinosa, and other organisms with data available.

CAS Number97411-47-7
PubChem CID44429870
IUPAC Name[(2R,3R,4R,5R,6R)-5,6-dihydroxy-2-(hydroxymethyl)-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Molecular FormulaC21H28O13
Molecular Weight488.4
XLogP-2.3
Topological Polar Surface Area216
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count13
Rotatable Bond Count7
Heavy Atom Count34
Formal Charge0
Complexity704
SMILES
C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)CO)O)O)O)O)O
InChI
InChI=1S/C21H28O13/c1-8-14(26)15(27)16(28)21(31-8)34-19-17(29)20(30)32-12(7-22)18(19)33-13(25)5-3-9-2-4-10(23)11(24)6-9/h2-6,8,12,14-24,26-30H,7H2,1H3/b5-3+/t8-,12-,14-,15+,16+,17-,18-,19-,20-,21-/m1/s1
InChIKey
IDVRYIVYDAOHSS-CRADLMAESA-N
Chemical Structure
2D Structure
2D structure of Cistanoside F
CAS: 97411-47-7
CID: 44429870
Formula: C21H28O13
MW: 488.4
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight488.4
XLogP3-2.3
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count13
Rotatable Bond Count7
Exact Mass488.15299094
Monoisotopic Mass488.15299094
Topological Polar Surface Area216 Ų
Heavy Atom Count34
Formal Charge0
Complexity704
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes