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

• ChemBase ID: 112809
• Molecular Formular: C40H58BaO4
• Molecular Mass: 740.21312
• Monoisotopic Mass: 740.33875734
• SMILES: [Ba+2].[C@@H]12CCC(=CC1=CCC1[C@](C)(CCC[C@]21C)C(=O)[O-])C(C)C.[C@@H]12CCC(=CC1=CCC1[C@](C)(CCC[C@]21C)C(=O)[O-])C(C)C
• Canonical SMILES: CC(C1=CC2=CCC3[C@]([C@@H]2CC1)(C)CCC[C@]3(C)C(=O)[O-])C.CC(C1=CC2=CCC3[C@]([C@@H]2CC1)(C)CCC[C@]3(C)C(=O)[O-])C.[Ba+2]
• InChI: InChI=1S/2C20H30O2.Ba/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/t2*16-,17?,19-,20+;/m11./s1
• InChIKey: ZQGVSNSRNASLMU-ZTYDOUOLSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: barium(2+) ion bis((1S,4aR,4bS)-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthrene-1-carboxylate)
• IUPAC Traditional name: barium(2+) bis((1S,4aR,4bS)-7-isopropyl-1,4a-dimethyl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate)
• Synonyms: BARIUM RESINATE

Database IDs

• CAS Number: 68188-14-7
• PubChem SID: 162097643
• PubChem CID: 71299787

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 - 05225952

MP Biomedicals Rare Chemical collection