ROSIN, LIMED

General Information

Mainterm	ROSIN, LIMED
Doc Type	NIL
CAS Reg.No.(or other ID)	9007-13-0
Regnum	175.105 175.300 73.1

From www.fda.gov

Computed Descriptors

2D Structure
CID	24765
IUPAC Name	calcium;(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate
InChI	InChI=1S/2C20H30O2.Ca/c21-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22;/h27,12-13,16-17H,5-6,8-11H2,1-4H3,(H,21,22);/q;;+2/p-2/t2*16-,17+,19+,20+;/m00./s1
InChI Key	DWPDSISGRAWLLV-JHZYRPMRSA-L
Canonical SMILES	CC(C)C1=CC2=CCC3C(C2CC1)(CCCC3(C)C(=O)[O-])C.CC(C)C1=CC2=CCC3C(C2CC1)(CCCC3(C)C(=O)[O-])C.[Ca+2]
Molecular Formula	C40H58CaO4

From Pubchem

Computed Properties

Property Name	Property Value
Molecular Weight	642.978
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Complexity	536.0
CACTVS Substructure Key Fingerprint	A A A D c f B 8 O A A A A A g A A A A A A A A A A A A A A A A A A A A w Y I E C 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	80.3
Monoisotopic Mass	642.396
Exact Mass	642.396
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	45
Defined Atom Stereocenter Count	8
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	3

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 calcium salts Monocarboxylic acids and derivatives Carbonyl compounds Hydrophenanthrenes Hydrocarbon derivatives Organic oxides Carboxylic acids Carboxylic acid salts
Molecular Framework	Not available
Substituents	Abietane diterpenoid - Diterpenoid - Hydrophenanthrene - Phenanthrene - Carboxylic acid salt - Carboxylic acid derivative - Carboxylic acid - Organic calcium salt - Monocarboxylic acid or derivatives - Organic oxide - Carbonyl group - Hydrocarbon derivative - Organic oxygen compound - Organooxygen compound - Organic salt - 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