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Neoquassin

CAT: 0926-AAA07677-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0926-AAA07677-01Size:25 mg
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CAS Number
76-77-7
Smiles
CC1C=C (C (=O) C2 (C1CC3C4 (C2C (=O) C (=C (C4CC (O3) O) C) OC) C) C) OC
Molecular Formula
C22H30O6
Molecular Weight
390.47 g/mol
Controlled
No

Chemical Information

Neoquassin

Neoquassin is a triterpenoid.

CAS Number76-77-7
PubChem CID72964
IUPAC Name(1S,2S,6S,7S,9R,13R,17S)-11-hydroxy-4,15-dimethoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-3,16-dione
Molecular FormulaC22H30O6
Molecular Weight390.5
XLogP2.2
Topological Polar Surface Area82.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Heavy Atom Count28
Formal Charge0
Complexity797
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(O3)O)C)OC)C)C)OC
InChI
InChI=1S/C22H30O6/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/h7,10,12-13,15-16,19,23H,8-9H2,1-6H3/t10-,12+,13+,15-,16?,19+,21-,22+/m1/s1
InChIKey
BDQNCUODBJZKIY-NUPPOKJBSA-N
Chemical Structure
2D Structure
2D structure of Neoquassin
CAS: 76-77-7
CID: 72964
Formula: C22H30O6
MW: 390.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight390.5
XLogP32.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Exact Mass390.20423867
Monoisotopic Mass390.20423867
Topological Polar Surface Area82.1 Ų
Heavy Atom Count28
Formal Charge0
Complexity797
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
TN1986Neoquassin
HY-122932RNeoquassin (Standard)
TRC-Q509400-2.5MGQuassin (Mixture of Quassin, Isoquassin and Neoquassin)
Q00035Quassin (powdered extract of quassia chips) 53-57% total Quasisin + Neoquassin and 11-16% Quassin

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