(5R)-8-methoxy-2,15-dimethyl-14-(6-methylheptan-2-yl)pentacyclo[8.7.0.02,7.05,7.011,15]heptadecane

• ChemBase ID: 133431
• Molecular Formular: C28H48O
• Molecular Mass: 400.68012
• Monoisotopic Mass: 400.37051616
• SMILES: CC(C)CCCC(C)C1CCC2C1(CCC1C2CC(C23C1(CC[C@@H]2C3)C)OC)C
• Canonical SMILES: COC1CC2C3CCC(C3(C)CCC2C2(C31C[C@H]3CC2)C)C(CCCC(C)C)C
• InChI: InChI=1S/C28H48O/c1-18(2)8-7-9-19(3)22-10-11-23-21-16-25(29-6)28-17-20(28)12-15-27(28,5)24(21)13-14-26(22,23)4/h18-25H,7-17H2,1-6H3/t19?,20-,21?,22?,23?,24?,25?,26?,27?,28?/m1/s1
• InChIKey: DSVYQBSADVVKNY-IZOIPNAJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5R)-8-methoxy-2,15-dimethyl-14-(6-methylheptan-2-yl)pentacyclo[8.7.0.0^2,^7.0^5,^7.0^1^1,^1^5]heptadecane
• IUPAC Traditional name: (5R)-8-methoxy-2,15-dimethyl-14-(6-methylheptan-2-yl)pentacyclo[8.7.0.0^2,^7.0^5,^7.0^1^1,^1^5]heptadecane
• Synonyms: 3α,5-Cyclo-5α-cholestan-6β-ol methyl ether; 6β-Methoxy-3α,5-cyclocholestane; i-Cholesteryl methyl ether

Database IDs

• CAS Number: 2867-93-8
• MDL Number: MFCD00055886
• PubChem SID: 162227708; 24892281
• PubChem CID: 16219072

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 7.5517054
• LogD (pH = 7.4): 7.5517054
• Log P: 7.5517054
• Molar Refractivity: 122.3832 cm^3
• Polarizability: 49.395157 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 6
• 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: ~95%

DETAILS

Sigma Aldrich - C0879

Linkage
Do not confuse with cholesteryl methyl ether.