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Lupulon

CAT: 0013-GTR19201950-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19201950-01Size:1 mg
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Description
Lupulon
CAS Number
468-28-0
Field of Research
Infectious Disease & Virology
Smiles
C (C=C (C) C) C1 (CC=C (C) C) C (O) =C (C (CC (C) C) =O) C (O) =C (CC=C (C) C) C1=O
Molecular Formula
C26H38O4
Molecular Weight
414.58
Storage Conditions
-20°C
Notes
For research use only.

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
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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

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