2,15-dimethyl-5-(3-methylbutoxy)-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-ene

• ChemBase ID: 112306
• Molecular Formular: C32H56O
• Molecular Mass: 456.78644
• Monoisotopic Mass: 456.43311641
• SMILES: CC(C)CCCC(C)C1CCC2C3CC=C4CC(CCC4(C)C3CCC12C)OCCC(C)C
• Canonical SMILES: CC(CCCC(C1CCC2C1(C)CCC1C2CC=C2C1(C)CCC(C2)OCCC(C)C)C)C
• InChI: InChI=1S/C32H56O/c1-22(2)9-8-10-24(5)28-13-14-29-27-12-11-25-21-26(33-20-17-23(3)4)15-18-31(25,6)30(27)16-19-32(28,29)7/h11,22-24,26-30H,8-10,12-21H2,1-7H3
• InChIKey: ANAJYEZUWQRKRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,15-dimethyl-5-(3-methylbutoxy)-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-ene; 2,15-dimethyl-5-(3-methylbutoxy)-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-ene
• IUPAC Traditional name: 2,15-dimethyl-5-(3-methylbutoxy)-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-ene; 2,15-dimethyl-5-(3-methylbutoxy)-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-ene
• Synonyms: CHOLESTERYL ISOAMYL ETHER; 3β-Hydroxy-5-cholestene 3-isoamyl ether; 5-Cholesten-3β-ol 3-isoamyl ether; Cholesteryl isoamyl ether

Database IDs

• CAS Number: 74996-30-8
• MDL Number: MFCD00021147
• PubChem SID: 24892806; 162097232
• PubChem CID: 300145

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 9.366934
• LogD (pH = 7.4): 9.366934
• Log P: 9.366934
• Molar Refractivity: 143.7899 cm^3
• Polarizability: 57.285976 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 9
• 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

DETAILS

MP Biomedicals - 05223441

MP Biomedicals Rare Chemical collection