POTASSIUM ABIETATE

General Information

Mainterm	POTASSIUM ABIETATE
CAS Reg.No.(or other ID)	23250-44-4
Regnum

From www.fda.gov

Computed Descriptors

2D Structure
CID	23672338
IUPAC Name	potassium;1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate
InChI	InChI=1S/C20H30O2.K/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22;/h7,12-13,16-17H,5-6,8-11H2,1-4H3,(H,21,22);/q;+1/p-1
InChI Key	NVJCKICOBXMJIJ-UHFFFAOYSA-M
Canonical SMILES	CC(C)C1=CC2=CCC3C(C2CC1)(CCCC3(C)C(=O)[O-])C.[K+]
Molecular Formula	C20H29KO2

From Pubchem

Computed Properties

Property Name	Property Value
Molecular Weight	340.548
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Complexity	548.0
CACTVS Substructure Key Fingerprint	A A A D c e B 4 M A A A Q A A A A A A A A A A A A A A A A A A A A A A w Q I A A A A A A A A C A A A A A G g A A A A A A D w C A g A A C C A A A A A C I A i D S C A A A A A A g A A A A C A E A A A g I A B I A A Q A A A A A E g A A I g A O I y P C P g A A A A A A A A A A A A A Q A A C A A A A A A A A A A A A = =
Topological Polar Surface Area	40.1
Monoisotopic Mass	340.18
Exact Mass	340.18
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	23
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	4
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	2

From Pubchem

Taxonomic Classification

Kingdom	Organic compounds
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids
Subclass	Diterpenoids
Intermediate Tree Nodes	Not available
Direct Parent	Diterpenoids
Alternative Parents	Organic potassium salts Monocarboxylic acids and derivatives Carbonyl compounds Hydrophenanthrenes Hydrocarbon derivatives Organic oxides Organic cations Carboxylic acids Carboxylic acid salts
Molecular Framework	Aliphatic homopolycyclic compounds
Substituents	Abietane diterpenoid - Diterpenoid - Hydrophenanthrene - Phenanthrene - Carboxylic acid salt - Carboxylic acid derivative - Carboxylic acid - Organic alkali metal salt - Monocarboxylic acid or derivatives - Carbonyl group - Organic oxygen compound - Organooxygen compound - Organic salt - Organic potassium salt - Hydrocarbon derivative - Organic oxide - Organic cation - Aliphatic homopolycyclic compound
Description	This compound belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

From ClassyFire