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12E,14-Labdadien-20,8beta-olide

CAT: 0013-GTR19182796Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19182796Size:5 mg
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Description
This labdane diterpenoid is isolated from Isodon yuennanensis. It serves as a research tool for investigating natural product chemistry and has shown bioactivity in various in vitro assays, making it relevant for pharmacological studies.
CAS Number
1639257-37-6
Smiles
C\C (C=C) =C/C[C@H]1[C@]2 (C) CC[C@@H]3[C@@]1 (CCCC3 (C) C) C (=O) O2
Molecular Formula
C20H30O2
Molecular Weight
302.45
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

12E,14-Labdadien-20,8beta-olide
CAS Number1639257-37-6
PubChem CID125181777
IUPAC Name(1R,6S,9S,12R)-5,5,9-trimethyl-12-[(2E)-3-methylpenta-2,4-dienyl]-10-oxatricyclo[7.2.1.01,6]dodecan-11-one
Molecular FormulaC20H30O2
Molecular Weight302.5
XLogP5.7
Topological Polar Surface Area26.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Heavy Atom Count22
Formal Charge0
Complexity530
SMILES
C/C(=C\C[C@H]1[C@@]2(CC[C@@H]3[C@@]1(CCCC3(C)C)C(=O)O2)C)/C=C
InChI
InChI=1S/C20H30O2/c1-6-14(2)8-9-16-19(5)13-10-15-18(3,4)11-7-12-20(15,16)17(21)22-19/h6,8,15-16H,1,7,9-13H2,2-5H3/b14-8+/t15-,16-,19-,20+/m0/s1
InChIKey
SBFYFPUOUKFWPX-MFGREBOPSA-N
Chemical Structure
2D Structure
2D structure of 12E,14-Labdadien-20,8beta-olide
CAS: 1639257-37-6
CID: 125181777
Formula: C20H30O2
MW: 302.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight302.5
XLogP35.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Exact Mass302.224580195
Monoisotopic Mass302.224580195
Topological Polar Surface Area26.3 Ų
Heavy Atom Count22
Formal Charge0
Complexity530
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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