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12alpha-Methoxygrandiflorenic acid

CAT: 0013-GTR19182797Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19182797Size:5 mg
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Description
12alpha-Methoxygrandiflorenic acid (CAS 135383-94-7) is a natural diterpenoid compound used in life science research. It serves as a biochemical tool for in vitro studies investigating biological activities and structure-activity relationships of natural products.
CAS Number
135383-94-7
Smiles
[H][C@]12CC[C@@]34C[C@H] ([C@@H] (OC) C=C3[C@]1 (C) CCC[C@@]2 (C) C (O) =O) C (=C) C4 |c:10|
Molecular Formula
C21H30O3
Molecular Weight
330.468
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

12alpha-Methoxygrandiflorenic acid
CAS Number135383-94-7
PubChem CID14845602
IUPAC Name(1S,4S,5R,9R,12S,13R)-12-methoxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylic acid
Molecular FormulaC21H30O3
Molecular Weight330.5
XLogP3.9
Topological Polar Surface Area46.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Heavy Atom Count24
Formal Charge0
Complexity635
SMILES
C[C@@]12CCC[C@@]([C@H]1CC[C@]34C2=C[C@@H]([C@H](C3)C(=C)C4)OC)(C)C(=O)O
InChI
InChI=1S/C21H30O3/c1-13-11-21-9-6-16-19(2,7-5-8-20(16,3)18(22)23)17(21)10-15(24-4)14(13)12-21/h10,14-16H,1,5-9,11-12H2,2-4H3,(H,22,23)/t14-,15+,16+,19-,20-,21-/m1/s1
InChIKey
OGFJKOZDMWYQDJ-KLSAVCNVSA-N
Chemical Structure
2D Structure
2D structure of 12alpha-Methoxygrandiflorenic acid
CAS: 135383-94-7
CID: 14845602
Formula: C21H30O3
MW: 330.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight330.5
XLogP33.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass330.21949481
Monoisotopic Mass330.21949481
Topological Polar Surface Area46.5 Ų
Heavy Atom Count24
Formal Charge0
Complexity635
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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