Neophellamuretin

CAT: 0926-CCA58920-04Size: 25 mgDry Ice: NoHazardous: No

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CAT#:0926-CCA58920-04Size:25 mg

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CAS Number

52589-20-5

Smiles

C1CC (CN (C1) C (=O) OCC2=CC=CC=C2) I

Molecular Formula

C20H20O6

Molecular Weight

356.40 g/mol

Controlled

Chemical Information

Neophellamuretin

Neophellamuretin has been reported in Marshallia obovata, Phellodendron chinense var. glabriusculum, and other organisms with data available.

CAS Number	52589-20-5
PubChem CID	101643010
IUPAC Name	(2R,3R)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
Molecular Formula	C20H20O6
Molecular Weight	356.4
XLogP	3.8
Topological Polar Surface Area	107
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	3
Heavy Atom Count	26
Formal Charge	0
Complexity	534

SMILES

CC(=CCC1=C2C(=C(C=C1O)O)C(=O)[C@@H]([C@H](O2)C3=CC=C(C=C3)O)O)C

InChI

InChI=1S/C20H20O6/c1-10(2)3-8-13-14(22)9-15(23)16-17(24)18(25)19(26-20(13)16)11-4-6-12(21)7-5-11/h3-7,9,18-19,21-23,25H,8H2,1-2H3/t18-,19+/m0/s1

InChIKey

IPWPEUJWMOPJDG-RBUKOAKNSA-N

Chemical Structure

2D Structure

CAS: 52589-20-5

CID: 101643010

Formula: C20H20O6

MW: 356.4

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	356.4
XLogP3	3.8
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	3
Exact Mass	356.12598835
Monoisotopic Mass	356.12598835
Topological Polar Surface Area	107 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	534
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

Catalog	Name
TN4640-01	Neophellamuretin