2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl dodecanoate

• ChemBase ID: 131450
• Molecular Formular: C39H68O2
• Molecular Mass: 568.95602
• Monoisotopic Mass: 568.52193142
• SMILES: CCCCCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C
• Canonical SMILES: CCCCCCCCCCCC(=O)OC1CCC2(C(=CCC3C2CCC2(C3CCC2C(CCCC(C)C)C)C)C1)C
• InChI: InChI=1S/C39H68O2/c1-7-8-9-10-11-12-13-14-15-19-37(40)41-32-24-26-38(5)31(28-32)20-21-33-35-23-22-34(30(4)18-16-17-29(2)3)39(35,6)27-25-36(33)38/h20,29-30,32-36H,7-19,21-28H2,1-6H3
• InChIKey: RMLFYKFCGMSLTB-UHFFFAOYSA-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 dodecanoate
• 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 dodecanoate
• Synonyms: 3β-Hydroxy-5-cholestene 3-dodecanoate; 5-Cholesten-3β-ol 3-dodecanoate; Cholesteryl laurate; Cholesteryl dodecanoate

Database IDs

• CAS Number: 1908-11-8
• EC Number: 217-613-6
• MDL Number: MFCD00021142
• PubChem SID: 24892239; 162225728
• PubChem CID: 4377251

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 12.255669
• LogD (pH = 7.4): 12.255669
• Log P: 12.255669
• Molar Refractivity: 175.8039 cm^3
• Polarizability: 70.23868 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 17
• 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

Product Information

• Purity: ≥98% (HPLC; detection at 205 nm)
• Suitability: suitable for HPLC marker