(1S,2S,5S,10S,11S,14R,15R)-2-(iodomethyl)-15-methyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-ol

• ChemBase ID: 125185
• Molecular Formular: C27H45IO
• Molecular Mass: 512.55007
• Monoisotopic Mass: 512.25151406
• SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(CI)[C@H]3CC[C@]12C
• Canonical SMILES: IC[C@]12CC[C@@H](CC1=CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCCC(C)C)C)C)O
• InChI: InChI=1S/C27H45IO/c1-18(2)6-5-7-19(3)23-10-11-24-22-9-8-20-16-21(29)12-15-27(20,17-28)25(22)13-14-26(23,24)4/h8,18-19,21-25,29H,5-7,9-17H2,1-4H3/t19-,21+,22+,23-,24+,25+,26-,27-/m1/s1
• InChIKey: FIOAEFCJGZJUPW-FTLVODPJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,5S,10S,11S,14R,15R)-2-(iodomethyl)-15-methyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-ol
• IUPAC Traditional name: 19-iodocholesterol
• Synonyms: 19-Iodocholesterol

Database IDs

• CAS Number: 37414-03-2
• PubChem SID: 162219535
• PubChem CID: 21150757
• ATC CODE: V09XA02
• Chemspider ID: 20086815
• Wikipedia Title: 19-Iodocholesterol

CALCULATED PROPERTIES

• Acid pKa: 18.204245
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 7.8024826
• LogD (pH = 7.4): 7.8024826
• Log P: 7.8024826
• Molar Refractivity: 133.6744 cm^3
• Polarizability: 52.6764 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false