CASTOR OIL POTASSIUM SOAP

General Information

Mainterm	CASTOR OIL POTASSIUM SOAP
CAS Reg.No.(or other ID)	8013-05-6
Regnum	177.2800 176.210

From www.fda.gov

Computed Descriptors

2D Structure
CID	72941488
IUPAC Name	tripotassium;(Z)-12-hydroxyoctadec-9-enoate;propane-1,2,3-triol
InChI	InChI=1S/3C18H34O3.C3H8O3.3K/c31-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21;4-1-3(6)2-5;;;/h39,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21);3-6H,1-2H2;;;/q;;;;3+1/p-3/b312-9-;;;;
InChI Key	SJXYCCRUTIHMCE-GOXDOWKOSA-K
Canonical SMILES	CCCCCCC(CC=CCCCCCCCC(=O)[O-])O.CCCCCCC(CC=CCCCCCCCC(=O)[O-])O.CCCCCCC(CC=CCCCCCCCC(=O)[O-])O.C(C(CO)O)O.[K+].[K+].[K+]
Molecular Formula	C57H107K3O12
Wikipedia	potassium castorate

From Pubchem

Computed Properties

Property Name	Property Value
Molecular Weight	1101.766
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	44
Complexity	281.0
CACTVS Substructure Key Fingerprint	A A A D c f B 8 P A A A Y A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A G g A A C A A A C B S g g A I C C A A A A g C I A C D S C A A A A A A g A A A I C A E A A A g B E B I A A Q A A Q A A F w A A J A A O I y K C A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = =
Topological Polar Surface Area	242.0
Monoisotopic Mass	1100.667
Exact Mass	1100.667
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	72
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	3
Defined Bond Stereocenter Count	3
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	7

From Pubchem

Taxonomic Classification

Kingdom	Organic compounds
Superclass	Lipids and lipid-like molecules
Class	Fatty Acyls
Subclass	Fatty acids and conjugates
Intermediate Tree Nodes	Not available
Direct Parent	Long-chain fatty acids
Alternative Parents	Organic potassium salts Monocarboxylic acids and derivatives Carbonyl compounds Hydroxy fatty acids Primary alcohols Hydrocarbon derivatives Unsaturated fatty acids Organic oxides Organic zwitterions Sugar alcohols Carboxylic acids Secondary alcohols 1,2-diols Carboxylic acid salts
Molecular Framework	Not available
Substituents	Long-chain fatty acid - Hydroxy fatty acid - Sugar alcohol - Unsaturated fatty acid - 1,2-diol - Carboxylic acid salt - Secondary alcohol - Carboxylic acid derivative - Carboxylic acid - Organic alkali metal salt - Monocarboxylic acid or derivatives - Polyol - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Alcohol - Organic oxide - Organic oxygen compound - Primary alcohol - Organic potassium salt - Organic salt - Organic zwitterion - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.

From ClassyFire