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12E,14-Trien-19-oic acid

CAT: 0013-GTR19217071-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19217071-01Size:5 mg
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Description
12E,14-Trien-19-oic acid is a diterpenoid isolated from the Bhutanese medicinal plant Shug Chher, used in research investigating platelet aggregation. It facilitates studies on cardiovascular diseases and thrombosis through in vitro assays and in vivo models, exploring potential antiplatelet properties.
CAS Number
153042-80-9
Smiles
C[C@@]12[C@] ([C@] (C (O) =O) (C) [C@H] (O) CC1) (CCC (=C) [C@@H]2C/C=C (/C=C) \C) [H]
Molecular Formula
C20H30O3
Molecular Weight
318.45
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

12E,14-Trien-19-oic acid
CAS Number153042-80-9
PubChem CID154776181
IUPAC Name(1R,2R,4aR,5S,8aR)-2-hydroxy-1,4a-dimethyl-6-methylidene-5-[(2E)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
Molecular FormulaC20H30O3
Molecular Weight318.4
XLogP4.9
Topological Polar Surface Area57.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Heavy Atom Count23
Formal Charge0
Complexity547
SMILES
C/C(=C\C[C@H]1C(=C)CC[C@@H]2[C@@]1(CC[C@H]([C@]2(C)C(=O)O)O)C)/C=C
InChI
InChI=1S/C20H30O3/c1-6-13(2)7-9-15-14(3)8-10-16-19(15,4)12-11-17(21)20(16,5)18(22)23/h6-7,15-17,21H,1,3,8-12H2,2,4-5H3,(H,22,23)/b13-7+/t15-,16+,17+,19+,20+/m0/s1
InChIKey
MWGQHKPSIULECF-IPUOKCBWSA-N
Chemical Structure
2D Structure
2D structure of 12E,14-Trien-19-oic acid
CAS: 153042-80-9
CID: 154776181
Formula: C20H30O3
MW: 318.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight318.4
XLogP34.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Exact Mass318.21949481
Monoisotopic Mass318.21949481
Topological Polar Surface Area57.5 Ų
Heavy Atom Count23
Formal Charge0
Complexity547
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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