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1-O-Methylclausenolide

CAT: 0013-GTR19239398-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19239398-01Size:10 mg
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Description
1-O-Methylclausenolide is a natural triterpenoid compound. It serves as a research chemical for investigating its biological activities, which have been studied in vitro for potential anti-inflammatory and cytotoxic effects against various cancer cell lines.
CAS Number
148763-15-9
Smiles
C[C@]12[C@]34[C@] (C) ([C@@H] (OC (=O) [C@]3 (O4) [H]) C=5C=COC5) C[C@H] (O) [C@@]1 ([C@@]6 (C) [C@] (OC) (C) OC (C) (C) [C@@]6 (CC2=O) [H]) [H]
Molecular Formula
C26H34O8
Molecular Weight
474.54
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

1-O-Methylclausenolide

(1R,2R,4S,7S,8S,10S,11R,12R,13S,16R)-7-(furan-3-yl)-10-hydroxy-13-methoxy-1,8,12,13,15,15-hexamethyl-3,6,14-trioxapentacyclo[9.7.0.02,4.02,8.012,16]octadecane-5,18-dione has been reported in Clausena excavata with data available.

CAS Number148763-15-9
PubChem CID163190488
IUPAC Name(1R,2R,4S,7S,8S,10S,11R,12R,13S,16R)-7-(furan-3-yl)-10-hydroxy-13-methoxy-1,8,12,13,15,15-hexamethyl-3,6,14-trioxapentacyclo[9.7.0.02,4.02,8.012,16]octadecane-5,18-dione
Molecular FormulaC26H34O8
Molecular Weight474.5
XLogP1.7
Topological Polar Surface Area108
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count2
Heavy Atom Count34
Formal Charge0
Complexity964
SMILES
C[C@@]12C[C@@H]([C@@H]3[C@@]4([C@@H](CC(=O)[C@]3([C@@]15[C@H](O5)C(=O)O[C@H]2C6=COC=C6)C)C(O[C@]4(C)OC)(C)C)C)O
InChI
InChI=1S/C26H34O8/c1-21(2)15-10-16(28)24(5)17(23(15,4)25(6,30-7)34-21)14(27)11-22(3)18(13-8-9-31-12-13)32-20(29)19-26(22,24)33-19/h8-9,12,14-15,17-19,27H,10-11H2,1-7H3/t14-,15-,17+,18-,19+,22-,23-,24+,25-,26+/m0/s1
InChIKey
NPUPZNLNMKHAFL-YFTCSPJMSA-N
Chemical Structure
2D Structure
2D structure of 1-O-Methylclausenolide
CAS: 148763-15-9
CID: 163190488
Formula: C26H34O8
MW: 474.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight474.5
XLogP31.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count2
Exact Mass474.22536804
Monoisotopic Mass474.22536804
Topological Polar Surface Area108 Ų
Heavy Atom Count34
Formal Charge0
Complexity964
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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