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

• ChemBase ID: 83680
• Molecular Formular: C27H45I
• Molecular Mass: 496.55067
• Monoisotopic Mass: 496.25659944
• SMILES: IC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(CCCC(C)C)C)C)C
• Canonical SMILES: CC(CCCC(C1CCC2C1(C)CCC1C2CC=C2C1(C)CCC(C2)I)C)C
• InChI: InChI=1S/C27H45I/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25H,6-8,10-17H2,1-5H3
• InChIKey: PMVJGSYGUZXDAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-iodo-2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-ene
• IUPAC Traditional name: 5-iodo-2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-ene
• Synonyms: 17-(1,5-dimethylhexyl)-3-iodo-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene; CHOLESTERYL IODIDE

Database IDs

• CAS Number: 2930-80-5
• EC Number: 220-900-9
• MDL Number: MFCD00178636
• PubChem SID: 162070797
• PubChem CID: 2780726

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 8.979476
• LogD (pH = 7.4): 8.979476
• Log P: 8.979476
• Molar Refractivity: 131.9489 cm^3
• Polarizability: 52.0388 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)

DETAILS

MP Biomedicals - 02100446

Crystalline