2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate

• ChemBase ID: 132932
• Molecular Formular: C47H76O2
• Molecular Mass: 673.10514
• Monoisotopic Mass: 672.58453167
• SMILES: CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C
• Canonical SMILES: CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)OC1CCC2(C(=CCC3C2CCC2(C3CCC2C(CCCC(C)C)C)C)C1)C
• InChI: InChI=1S/C47H76O2/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/h11-12,14-15,17-18,20-21,28,37-38,40-44H,7-10,13,16,19,22-27,29-36H2,1-6H3/b12-11+,15-14+,18-17+,21-20+
• InChIKey: IMXSFYNMSOULQS-SXXSVFILSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate
• IUPAC Traditional name: 2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate
• Synonyms: 3β-Hydroxy-5-cholestene 3-arachidonate; 5-Cholesten-3β-ol 3-arachidonate; Cholesteryl eicosatetraenoate; Cholesteryl arachidonate

Database IDs

• CAS Number: 604-34-2
• MDL Number: MFCD00056441
• PubChem SID: 162227209; 24893099
• PubChem CID: 6372577

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 14.364531
• LogD (pH = 7.4): 14.364531
• Log P: 14.364531
• Molar Refractivity: 217.0783 cm^3
• Polarizability: 84.07433 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 21
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: clear viscous liquid

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves
• Storage Temperature: -20°C

Product Information

• Purity: ≥95% (HPLC; detection at 205 nm)
• Shipped in: dry ice