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

• ChemBase ID: 85860
• Molecular Formular: C27H44O
• Molecular Mass: 384.63766
• Monoisotopic Mass: 384.33921603
• SMILES: O=C1CCC2(C3CCC4(C(C3CCC2=C1)CCC4C(CCCC(C)C)C)C)C
• Canonical SMILES: CC(CCCC(C1CCC2C1(C)CCC1C2CCC2=CC(=O)CCC12C)C)C
• InChI: InChI=1S/C27H44O/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/h17-19,22-25H,6-16H2,1-5H3
• InChIKey: NYOXRYYXRWJDKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 601-57-0
• MDL Number: MFCD00003663
• PubChem SID: 162072976
• PubChem CID: 440

CALCULATED PROPERTIES

• Acid pKa: 19.087826
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 7.680135
• LogD (pH = 7.4): 7.680135
• Log P: 7.680135
• Molar Refractivity: 119.5651 cm^3
• Polarizability: 47.426888 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false