(1S,5S,8R,10S,11S,14R,15R)-8-(iodomethyl)-15-methyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.02,7.011,15]heptadec-2(7)-en-5-ol

• ChemBase ID: 125639
• Molecular Formular: C27H45IO
• Molecular Mass: 512.55007
• Monoisotopic Mass: 512.25151406
• SMILES: IC[C@H]1C2=C([C@H]3CC[C@]4([C@H]([C@@H]3C1)CC[C@@H]4C(C)CCCC(C)C)C)CC[C@H](O)C2
• Canonical SMILES: IC[C@@H]1C[C@@H]2[C@@H](C3=C1C[C@@H](O)CC3)CC[C@]1([C@H]2CC[C@@H]1C(CCCC(C)C)C)C
• InChI: InChI=1S/C27H45IO/c1-17(2)6-5-7-18(3)25-10-11-26-24-14-19(16-28)23-15-20(29)8-9-21(23)22(24)12-13-27(25,26)4/h17-20,22,24-26,29H,5-16H2,1-4H3/t18?,19-,20-,22+,24+,25+,26-,27+/m0/s1
• InChIKey: QJHZPCLORSPENH-WJXGYAGSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5S,8R,10S,11S,14R,15R)-8-(iodomethyl)-15-methyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-2(7)-en-5-ol
• IUPAC Traditional name: adosterol
• Synonyms: Adosterol

Database IDs

• CAS Number: 55623-03-5
• PubChem SID: 162219989
• PubChem CID: 41491
• Chemspider ID: 37858
• MeSH Name: Adosterol
• Wikipedia Title: Adosterol

CALCULATED PROPERTIES

• Acid pKa: 18.19431
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 7.667843
• LogD (pH = 7.4): 7.6678433
• Log P: 7.6678433
• Molar Refractivity: 133.5583 cm^3
• Polarizability: 52.676155 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false