(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 icosanoate

• ChemBase ID: 131746
• Molecular Formular: C47H84O2
• Molecular Mass: 681.16866
• Monoisotopic Mass: 680.64713193
• SMILES: CCCCCCCCCCCCCCCCCCCC(=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: CCCCCCCCCCCCCCCCCCCC(=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/C47H84O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-45(48)49-40-32-34-46(5)39(36-40)28-29-41-43-31-30-42(38(4)26-24-25-37(2)3)47(43,6)35-33-44(41)46/h28,37-38,40-44H,7-27,29-36H2,1-6H3/t38-,40+,41+,42-,43+,44+,46+,47-/m1/s1
• InChIKey: SUOVMGLZSOAHJY-JREUTYQLSA-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 icosanoate
• IUPAC Traditional name: 20:0 cholesteryl ester
• Synonyms: 3β-Hydroxy-5-cholestene 3-arachidate; 5-Cholesten-3β-ol 3-arachidate; Cholesteryl eicosanoate; Cholesteryl arachidate

Database IDs

• CAS Number: 2573-03-7
• MDL Number: MFCD00056439
• PubChem SID: 162226023
• PubChem CID: 16061336

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 15.812218
• LogD (pH = 7.4): 15.812218
• Log P: 15.812218
• Molar Refractivity: 212.6119 cm^3
• Polarizability: 85.00912 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 25
• 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
• Storage Temperature: -20°C