(1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl docosanoate

• ChemBase ID: 134040
• Molecular Formular: C49H88O2
• Molecular Mass: 709.22182
• Monoisotopic Mass: 708.67843206
• SMILES: CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C
• Canonical SMILES: CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](CCCC(C)C)C)C)C1)C
• InChI: InChI=1S/C49H88O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-47(50)51-42-34-36-48(5)41(38-42)30-31-43-45-33-32-44(40(4)28-26-27-39(2)3)49(45,6)37-35-46(43)48/h30,39-40,42-46H,7-29,31-38H2,1-6H3/t40-,42+,43+,44-,45+,46+,48+,49-/m1/s1
• InChIKey: WBOQXYUYHINMOC-FTAWAYKBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl docosanoate
• IUPAC Traditional name: cholesteryl behenate
• Synonyms: 3β-Hydroxy-5-cholestene 3-docosanoate; 5-Cholesten-3β-ol 3-docosanoate; Cholesteryl docosanoate; Cholesteryl behenate

Database IDs

• CAS Number: 61510-09-6
• MDL Number: MFCD00056440
• PubChem SID: 162228317; 24892872
• PubChem CID: 16061339

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 16.701355
• LogD (pH = 7.4): 16.701355
• Log P: 16.701355
• Molar Refractivity: 221.8139 cm^3
• Polarizability: 88.70202 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 27
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥90% (HPLC; detection at 205 nm)