cobalt(2+) ion (1S,4aR,4bR,10aS)-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthrene-1-carboxylate (1S,4aS,4bR,10aR)-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,4b,5,6,10,10a-d...

General Information

Structure

Molecular Formula

C₄₀H₅₈CoO₄

Molecular Mass

661.81932

Exact Mass

661.36670534

Charge

InChI

InChI=1S/2C20H30O2.Co/c2*1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22;/h2*7,12-13,16-17H,5-6,8-11H2,1-4H3,(H,21,22);/q;;+2/p-2/t16-,17+,19-,20-;16-,17-,19+,20-;/m00./s1

InChIKey

MDGBFYDLJBWUAL-VPHNUUNASA-L

Canonic Smiles

CC(C1=CC2=CC[C@H]3[C@]([C@H]2CC1)(C)CCC[C@]3(C)C(=O)[O-])C.CC(C1=CC2=CC[C@@H]3[C@@]([C@H]2CC1)(C)CCC[C@]3(C)C(=O)[O-])C.[Co+2]

Isomeric Smiles

[Co+2].CC(C)C1=CC2=CC[C@H]3[C@](C)(CCC[C@]3(C)C(=O)[O-])[C@H]2CC1.CC(C)C1=CC2=CC[C@@H]3[C@@](C)(CCC[C@]3(C)C(=O)[O-])[C@H]2CC1

Calculated Properties

JChem

Acid pKa

4.589813

H Acceptors

H Donor

LogD (pH = 5.5)

3.9930508

LogD (pH = 7.4)

2.2175677

Log P

4.952565

Molar Refractivity

102.0513

Polarizability

35.30517

Polar Surface Area

40.13

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

cobalt(2+) ion (1S,4aR,4bR,10aS)-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthrene-1-carboxylate (1S,4aS,4bR,10aR)-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthrene-1-carboxylate

Synonyms

COBALT RESINATE

IUPAC Traditional name

cobalt(2+) (1S,4aR,4bR,10aS)-7-isopropyl-1,4a-dimethyl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate (1S,4aS,4bR,10aR)-7-isopropyl-1,4a-dimethyl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate

Names and Identifiers

Registration numbers

PubChem CID

71300203

PubChem SID

162106414

Registration numbers

Properties

Product Information

Certificate of Analysis

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Safety Information