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Cathayanon H

CAT: 0926-DCC43851-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0926-DCC43851-02Size:25 mg
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CAS Number
1303438-51-8
Smiles
C1CCC (CC1) C (=O) C2=NC3=C (C=C2) C=CN3
Molecular Formula
C25H28O6
Molecular Weight
424.5 g/mol
Controlled
No

Chemical Information

Cathayanon H

Cathayanon H has been reported in Morus cathayana with data available.

CAS Number1303438-51-8
PubChem CID46844949
IUPAC Name(2R,3R)-3,5,7-trihydroxy-2-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one
Molecular FormulaC25H28O6
Molecular Weight424.5
XLogP5.7
Topological Polar Surface Area107
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Heavy Atom Count31
Formal Charge0
Complexity662
SMILES
CC(=CCC1=CC(=CC(=C1O)CC=C(C)C)[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)O)C
InChI
InChI=1S/C25H28O6/c1-13(2)5-7-15-9-17(10-16(22(15)28)8-6-14(3)4)25-24(30)23(29)21-19(27)11-18(26)12-20(21)31-25/h5-6,9-12,24-28,30H,7-8H2,1-4H3/t24-,25+/m0/s1
InChIKey
HWOOKQWPXZROBV-LOSJGSFVSA-N
Chemical Structure
2D Structure
2D structure of Cathayanon H
CAS: 1303438-51-8
CID: 46844949
Formula: C25H28O6
MW: 424.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight424.5
XLogP35.7
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Exact Mass424.18858861
Monoisotopic Mass424.18858861
Topological Polar Surface Area107 Ų
Heavy Atom Count31
Formal Charge0
Complexity662
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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