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Xanthumin

CAT: 0013-GTR19200207Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19200207Size:25 mg
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Description
Xanthumin
CAS Number
580-49-4
Smiles
C=C1C2C (CC (C) C (C (CC (C) =O) OC (C) =O) =CC2) OC1=O
Molecular Formula
C17H22O5
Molecular Weight
306.35
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Xanthinin

Xanthinin is a sesquiterpene lactone.

CAS Number580-49-4
PubChem CID442334
IUPAC Name[1-[(3aR,7S,8aS)-7-methyl-3-methylidene-2-oxo-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-6-yl]-3-oxobutyl] acetate
Molecular FormulaC17H22O5
Molecular Weight306.4
XLogP1.4
Topological Polar Surface Area69.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Heavy Atom Count22
Formal Charge0
Complexity545
SMILES
C[C@H]1C[C@H]2[C@H](CC=C1C(CC(=O)C)OC(=O)C)C(=C)C(=O)O2
InChI
InChI=1S/C17H22O5/c1-9-7-15-14(11(3)17(20)22-15)6-5-13(9)16(8-10(2)18)21-12(4)19/h5,9,14-16H,3,6-8H2,1-2,4H3/t9-,14+,15-,16?/m0/s1
InChIKey
DPSCQKGSAHTWSP-LPVYDGHXSA-N
Chemical Structure
2D Structure
2D structure of Xanthinin
CAS: 580-49-4
CID: 442334
Formula: C17H22O5
MW: 306.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight306.4
XLogP31.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Exact Mass306.14672380
Monoisotopic Mass306.14672380
Topological Polar Surface Area69.7 Ų
Heavy Atom Count22
Formal Charge0
Complexity545
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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