zinc(2+) ion bis(1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthrene-1-carboxylate)

• ChemBase ID: 112047
• Molecular Formular: C40H58O4Zn
• Molecular Mass: 668.26612
• Monoisotopic Mass: 666.36265234
• SMILES: [Zn+2].CC(C)C1=CC2=CCC3C(C)(CCCC3(C)C(=O)[O-])C2CC1.CC(C)C1=CC2=CCC3C(C)(CCCC3(C)C(=O)[O-])C2CC1
• Canonical SMILES: CC(C1=CC2=CCC3C(C2CC1)(C)CCCC3(C)C(=O)[O-])C.CC(C1=CC2=CCC3C(C2CC1)(C)CCCC3(C)C(=O)[O-])C.[Zn+2]
• InChI: InChI=1S/2C20H30O2.Zn/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
• InChIKey: MXODCLTZTIFYDV-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: zinc(2+) ion bis(1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthrene-1-carboxylate)
• IUPAC Traditional name: zinc, ion (zn2+) bis(7-isopropyl-1,4a-dimethyl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate)
• Synonyms: ZINC RESINATE

Database IDs

• CAS Number: 9010-69-9
• PubChem SID: 162096767
• PubChem CID: 22146572

CALCULATED PROPERTIES

• Acid pKa: 4.589813
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9930508
• LogD (pH = 7.4): 2.2175677
• Log P: 4.952565
• Molar Refractivity: 102.0513 cm^3
• Polarizability: 35.30517 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05222331

MP Biomedicals Rare Chemical collection