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Quassin

CAT: 1596-AR-Q03817-03Size: 50 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-Q03817-03Size:50 Units
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CAS Number
76-78-8
Synonyms
(3aR,3a1S,6aR,7aS,8S,11aS,11bS) -2,10-Dimethoxy-3,3a1,8,11a-tetramethyl-3a,4,6a,7,7a,8,11a,11b-octahydrodibenzo[de, g]chromene-1,5,11 (3a1H) -trione; (+) -Quassin
Molecular Formula
C22H28O6
Molecular Weight
388.46
API Name
Quassin

Chemical Information

(+)-Quassin

Quassin is a triterpenoid.

CAS Number76-78-8
PubChem CID65571
IUPAC Name(1S,2S,6S,7S,9R,13R,17S)-4,15-dimethoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-3,11,16-trione
Molecular FormulaC22H28O6
Molecular Weight388.5
XLogP2.4
Topological Polar Surface Area78.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Heavy Atom Count28
Formal Charge0
Complexity838
SMILES
C[C@@H]1C=C(C(=O)[C@]2([C@H]1C[C@@H]3[C@@]4([C@@H]2C(=O)C(=C([C@@H]4CC(=O)O3)C)OC)C)C)OC
InChI
InChI=1S/C22H28O6/c1-10-7-14(26-5)20(25)22(4)12(10)8-15-21(3)13(9-16(23)28-15)11(2)18(27-6)17(24)19(21)22/h7,10,12-13,15,19H,8-9H2,1-6H3/t10-,12+,13+,15-,19+,21-,22+/m1/s1
InChIKey
IOSXSVZRTUWBHC-LBTVDEKVSA-N
Chemical Structure
2D Structure
2D structure of (+)-Quassin
CAS: 76-78-8
CID: 65571
Formula: C22H28O6
MW: 388.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight388.5
XLogP32.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Exact Mass388.18858861
Monoisotopic Mass388.18858861
Topological Polar Surface Area78.9 Ų
Heavy Atom Count28
Formal Charge0
Complexity838
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
HY-N1581-01Quassin
TRC-Q509403-5MGQuassin (~90%)
TRC-Q509400-25MGQuassin (Mixture of Quassin, Isoquassin and Neoquassin)
XQ161591-01Quassin - 98%
HY-N1581RQuassin (Standard)
TRC-Q509404-1MGQuassin (>95%)
Q00035Quassin (powdered extract of quassia chips) 53-57% total Quasisin + Neoquassin and 11-16% Quassin

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