2,16-dimethyl-15-(6-methylheptan-2-yl)-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol

• ChemBase ID: 133133
• Molecular Formular: C27H46O2
• Molecular Mass: 402.65294
• Monoisotopic Mass: 402.34978071
• SMILES: CC(C)CCCC(C)C1CCC2C1(CCC1C2CC2C3(C1(CCC(C3)O)C)O2)C
• Canonical SMILES: CC(CCCC(C1CCC2C1(C)CCC1C2CC2C3(C1(C)CCC(C3)O)O2)C)C
• InChI: InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24-27(29-24)16-19(28)11-14-26(27,5)23(20)12-13-25(21,22)4/h17-24,28H,6-16H2,1-5H3
• InChIKey: PRYIJAGAEJZDBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,16-dimethyl-15-(6-methylheptan-2-yl)-8-oxapentacyclo[9.7.0.0^2,^7.0^7,^9.0^1^2,^1^6]octadecan-5-ol
• IUPAC Traditional name: 2,16-dimethyl-15-(6-methylheptan-2-yl)-8-oxapentacyclo[9.7.0.0^2,^7.0^7,^9.0^1^2,^1^6]octadecan-5-ol
• Synonyms: Cholesterol 5β,6β-epoxide; 5β,6β-Epoxycholestan-3β-ol

Database IDs

• CAS Number: 4025-59-6
• MDL Number: MFCD00201258
• PubChem SID: 162227410; 24892511
• PubChem CID: 288202

CALCULATED PROPERTIES

• Acid pKa: 15.161281
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.3731747
• LogD (pH = 7.4): 6.3731747
• Log P: 6.3731747
• Molar Refractivity: 119.1024 cm^3
• Polarizability: 48.140965 Å^3
• Polar Surface Area: 32.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-68/20/21/22
• Safety Statements: 36/37
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: ≥98%