Garcinone E

CAT: 0926-MEA64921-01Size: 1 mgDry Ice: NoHazardous: No

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CAT#:0926-MEA64921-01Size:1 mg

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CAS Number

112649-21-5

MDL Number

MFCD12756397

Smiles

CC (C) (C) OC (=O) NC1=C (C=CC (=N1) Cl) Br

Molecular Formula

C28H32O6

Molecular Weight

464.50 g/mol

Controlled

Chemical Information

Garcinone E

Garcinone E is a member of xanthones.

CAS Number	112649-21-5
PubChem CID	10298511
IUPAC Name	2,3,6,8-tetrahydroxy-1,4,7-tris(3-methylbut-2-enyl)xanthen-9-one
Molecular Formula	C28H32O6
Molecular Weight	464.5
XLogP	7.9
Topological Polar Surface Area	107
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	6
Heavy Atom Count	34
Formal Charge	0
Complexity	817

SMILES

CC(=CCC1=C(C2=C(C=C1O)OC3=C(C(=C(C(=C3C2=O)CC=C(C)C)O)O)CC=C(C)C)O)C

InChI

InChI=1S/C28H32O6/c1-14(2)7-10-17-20(29)13-21-23(24(17)30)27(33)22-18(11-8-15(3)4)25(31)26(32)19(28(22)34-21)12-9-16(5)6/h7-9,13,29-32H,10-12H2,1-6H3

InChIKey

WVJYEKGQSBGNRP-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 112649-21-5

CID: 10298511

Formula: C28H32O6

MW: 464.5

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	464.5
XLogP3	7.9
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	6
Exact Mass	464.21988874
Monoisotopic Mass	464.21988874
Topological Polar Surface Area	107 Å²
Heavy Atom Count	34
Formal Charge	0
Complexity	817
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
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
FG145238-01	Garcinone D
FB64958-01	(E, E) -Bisdemethoxycurcumin
FD21756-01	E, E-Dienestrol
AAA46211-01	(E, E) Farnesoic acid
FP27067-01	(E, E) -Piperic acid
KAA48570-01	(E, E) Methyl farnesoate
QNA70135-01	(E, E) -Farnesyl thioacetate
PF16962-01	F-L-E-E-V
PP43404-01	F-L-E-E-V
BB300038	(E, E) -Bisdemethoxycurcumin - Bio-X TM