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Siegesbeckiol

CAT: 0931-TN10291-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-TN10291-02Size:50 mg
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CAS Number
141947-34-4
Target
Endogenous Metabolite
Related Pathways
Metabolism
Bioactivity
Siegesbeckiol (Compound 5) is a sesquiterpene compound that can be extracted from Isodon flavidus.
Smiles
C[C@]12[C@]3([C@@]4(C[C@@](CO)(O)[C@@](C4)(CC3)[H])CC[C@@]1(C(C)(C)C[C@@H](O)C2)[H])[H]
Molecular Formula
C20H34O3
Molecular Weight
322.482
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Siegesbeckiol

Siegesbeckiol has been reported in Isodon flavidus, Sigesbeckia pubescens, and Pteris multifida with data available.

CAS Number141947-34-4
PubChem CID101625121
IUPAC Name(1S,4R,7R,9R,10R,13R,14R)-14-(hydroxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-7,14-diol
Molecular FormulaC20H34O3
Molecular Weight322.5
XLogP3.4
Topological Polar Surface Area60.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Heavy Atom Count23
Formal Charge0
Complexity503
SMILES
C[C@@]12C[C@@H](CC([C@H]1CC[C@]34[C@H]2CC[C@H](C3)[C@](C4)(CO)O)(C)C)O
InChI
InChI=1S/C20H34O3/c1-17(2)9-14(22)10-18(3)15(17)6-7-19-8-13(4-5-16(18)19)20(23,11-19)12-21/h13-16,21-23H,4-12H2,1-3H3/t13-,14-,15-,16+,18-,19+,20+/m1/s1
InChIKey
QCESQQPIRWFJRU-BNQZHTPESA-N
Chemical Structure
2D Structure
2D structure of Siegesbeckiol
CAS: 141947-34-4
CID: 101625121
Formula: C20H34O3
MW: 322.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight322.5
XLogP33.4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Exact Mass322.25079494
Monoisotopic Mass322.25079494
Topological Polar Surface Area60.7 Ų
Heavy Atom Count23
Formal Charge0
Complexity503
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
GTR19256027-01Siegesbeckiol

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