ol

• ChemBase ID: 145494
• Molecular Formular: C31H54NO2
• Molecular Mass: 472.76596
• Monoisotopic Mass: 472.41545497
• SMILES: C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]1[C@H]2CC[C@@H]2[C@@]1(CCC1(C2)N(C(CO1)(C)C)[O])C)C
• Canonical SMILES: CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CCC1(C2)OCC(N1[O])(C)C)C)C
• InChI: InChI=1S/C31H54NO2/c1-21(2)9-8-10-22(3)25-13-14-26-24-12-11-23-19-31(32(33)28(4,5)20-34-31)18-17-29(23,6)27(24)15-16-30(25,26)7/h21-27H,8-20H2,1-7H3/t22-,23+,24+,25-,26+,27+,29+,30-,31?/m1/s1
• InChIKey: ODDFHESUNMAHDN-LJGTUOGHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ol
• IUPAC Traditional name: tyrosine(.)
• Synonyms: 4′,4′-Dimethylspiro(5α-cholestane-3,2′-oxazolidin)-3′-yloxy, free radical; 3β-DOXYL-5α-cholestane, free radical; 4′,4′-二甲基螺(5α-胆甾烷-3,2′-噁唑烷)-3′-氧自由基; 3β-DOXYL-5α-胆甾烷，自由基

Database IDs

• CAS Number: 55569-61-4
• MDL Number: MFCD00074781
• PubChem SID: 24855313; 162239699
• PubChem CID: 2724316

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 8.068971
• LogD (pH = 7.4): 8.068971
• Log P: 8.068971
• Molar Refractivity: 140.3688 cm^3
• Polarizability: 56.613567 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 176-178 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Empirical Formula (Hill Notation): C31H55NO2

DETAILS

Sigma Aldrich - 253537

Packaging
10 mg in glass bottle
Application
Free radical spin label used for EPR studies.
• Studying transversal relaxation of nitroxides for PELDOR in phospholipid membranes1
• Comparative studies of effect of cholesterol on bicelle model membranes2
• Spin probe for studying electron spin-lattice relaxation times in aqueous dispersions via saturation recovery3
• Probing cooperative and local modes of poly(Me acrylate) sample using ESR4
• Studying random disorder effects of hydrophyobic aerosil on order and dynamics of the probe in 5CB nematic liquid crystals5