aluminium(3+) ion tris((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: 112278
• Molecular Formular: C60H90AlO6
• Molecular Mass: 934.334538
• Monoisotopic Mass: 933.65527923
• SMILES: [AlH3+3].[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.[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.CC(C1=CC2=CCC3[C@]([C@@H]2CC1)(C)CCC[C@]3(C)C(=O)[O-])C.[AlH3+3]
• InChI: InChI=1S/3C20H30O2.Al/c3*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;/h3*7,12-13,16-17H,5-6,8-11H2,1-4H3,(H,21,22);/q;;;+3/p-3/t3*16-,17?,19-,20+;/m111./s1
• InChIKey: XJSKZONHSRMIBR-NYXUZVQTSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: aluminium(3+) ion tris((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: aluminium(3+) tris((1S,4aR,4bS)-7-isopropyl-1,4a-dimethyl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate)
• Synonyms: ALUMINUM RESINATE

Database IDs

• CAS Number: 61789-65-9
• PubChem SID: 162098160
• PubChem CID: 71299795

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: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Flammable (F)
• Risk Statements: R:10
• Safety Statements: S:9-16-29

DETAILS

MP Biomedicals - 05223277

MP Biomedicals Rare Chemical collection