Cathayanon I

CAT: 0926-DCC43852-02Size: 25 mgDry Ice: NoHazardous: No

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CAT#:0926-DCC43852-02Size:25 mg

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CAS Number

1303438-52-9

Smiles

C1=CSC=C1C2=CC (=CS2) Br

Molecular Formula

C25H28O7

Molecular Weight

440.50 g/mol

Controlled

Chemical Information

Cathayanon I

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

CAS Number	1303438-52-9
PubChem CID	46844950
IUPAC Name	(2R,3R)-2-[2,4-dihydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]-3,5,7-trihydroxy-2,3-dihydrochromen-4-one
Molecular Formula	C25H28O7
Molecular Weight	440.5
XLogP	5.3
Topological Polar Surface Area	127
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	5
Heavy Atom Count	32
Formal Charge	0
Complexity	724

SMILES

CC(=CCC1=CC(=C(C(=C1O)CC=C(C)C)O)[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)O)C

InChI

InChI=1S/C25H28O7/c1-12(2)5-7-14-9-17(22(29)16(21(14)28)8-6-13(3)4)25-24(31)23(30)20-18(27)10-15(26)11-19(20)32-25/h5-6,9-11,24-29,31H,7-8H2,1-4H3/t24-,25+/m0/s1

InChIKey

VESRPTMNCMGDBT-LOSJGSFVSA-N

Chemical Structure

2D Structure

CAS: 1303438-52-9

CID: 46844950

Formula: C25H28O7

MW: 440.5

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	440.5
XLogP3	5.3
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	5
Exact Mass	440.18350323
Monoisotopic Mass	440.18350323
Topological Polar Surface Area	127 Å²
Heavy Atom Count	32
Formal Charge	0
Complexity	724
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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Cathayanon I

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