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Lupulone

CAT: 1596-AR-P31333-05Size: 150Dry Ice: NoHazardous: No
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CAT#:1596-AR-P31333-05Size:150
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CAS Number
468-28-0
Molecular Formula
C26H38O4
Molecular Weight
414.59
API Name
Phloroglucinol

Chemical Information

Lupulone

Lupulone is a beta-bitter acid in which the acyl group is specified as 3-methylbutanoyl. It has a role as an antimicrobial agent, an antineoplastic agent, an angiogenesis inhibitor and an apoptosis inducer. It is a conjugate acid of a lupulone(1-).

CAS Number468-28-0
PubChem CID68051
IUPAC Name3,5-dihydroxy-2-(3-methylbutanoyl)-4,6,6-tris(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one
Molecular FormulaC26H38O4
Molecular Weight414.6
XLogP6.7
Topological Polar Surface Area74.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count9
Heavy Atom Count30
Formal Charge0
Complexity812
SMILES
CC(C)CC(=O)C1=C(C(=C(C(C1=O)(CC=C(C)C)CC=C(C)C)O)CC=C(C)C)O
InChI
InChI=1S/C26H38O4/c1-16(2)9-10-20-23(28)22(21(27)15-19(7)8)25(30)26(24(20)29,13-11-17(3)4)14-12-18(5)6/h9,11-12,19,28-29H,10,13-15H2,1-8H3
InChIKey
LSDULPZJLTZEFD-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Lupulone
CAS: 468-28-0
CID: 68051
Formula: C26H38O4
MW: 414.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight414.6
XLogP36.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count9
Exact Mass414.27700969
Monoisotopic Mass414.27700969
Topological Polar Surface Area74.6 Ų
Heavy Atom Count30
Formal Charge0
Complexity812
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
TRC-L478000-10MGLupulone
A12910-2Lupulone 2mg
A12910-1Lupulone 1mg
GTR19218422-01Lupulone C
HY-124923RLupulone (Standard)
A12910-10Lupulone 10mg
A12910-5Lupulone 5mg

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