(1S,2S,7S,10R,11S,14R,15R)-14-[(2R)-5-iodopentan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0?,?.0??,??]heptadecane

• ChemBase ID: 109769
• Molecular Formular: C24H41I
• Molecular Mass: 456.48681
• Monoisotopic Mass: 456.22529931
• SMILES: ICCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2CCCC[C@]12C)C
• Canonical SMILES: ICCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@H]2[C@]1(C)CCCC2)C
• InChI: InChI=1S/C24H41I/c1-17(7-6-16-25)20-11-12-21-19-10-9-18-8-4-5-14-23(18,2)22(19)13-15-24(20,21)3/h17-22H,4-16H2,1-3H3/t17-,18+,19+,20-,21+,22+,23+,24-/m1/s1
• InChIKey: HBAQUSMBLAIDOW-OBUPQJQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,7S,10R,11S,14R,15R)-14-[(2R)-5-iodopentan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0?,?.0??,??]heptadecane
• IUPAC Traditional name: (1S,2S,7S,10R,11S,14R,15R)-14-[(2R)-5-iodopentan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0?,?.0??,??]heptadecane
• Synonyms: 24-IODOCHOLANE

Database IDs

• CAS Number: 3386-31-0
• PubChem SID: 162095197
• PubChem CID: 260494

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 8.262717
• LogD (pH = 7.4): 8.262717
• Log P: 8.262717
• Molar Refractivity: 117.5583 cm^3
• Polarizability: 46.768677 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05212511

MP Biomedicals Rare Chemical collection