(2R,3R)-3-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-2-(7-oxo-7-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}heptyl)cyclopentan-1-one

• ChemBase ID: 186931
• Molecular Formular: C30H51NO3
• Molecular Mass: 473.73084
• Monoisotopic Mass: 473.3868945
• SMILES: N1(C2CC(C1)(CC(C2)(C)C)C)C(=O)CCCCCC[C@H]1C(=O)CC[C@@H]1/C=C/[C@@H](O)CCCCC
• Canonical SMILES: CCCCC[C@@H](/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)N1CC2(CC1CC(C2)(C)C)C)O
• InChI: InChI=1S/C30H51NO3/c1-5-6-9-12-25(32)17-15-23-16-18-27(33)26(23)13-10-7-8-11-14-28(34)31-22-30(4)20-24(31)19-29(2,3)21-30/h15,17,23-26,32H,5-14,16,18-22H2,1-4H3/b17-15+/t23-,24?,25-,26+,30?/m0/s1
• InChIKey: AKGZGYCPEILHJF-ZQRWYFOHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-3-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-2-(7-oxo-7-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}heptyl)cyclopentan-1-one
• IUPAC Traditional name: (2R,3R)-3-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-2-(7-oxo-7-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}heptyl)cyclopentan-1-one

Database IDs

• PubChem SID: 164242841
• PubChem CID: 16396695

CALCULATED PROPERTIES

• Acid pKa: 17.680628
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.591647
• LogD (pH = 7.4): 6.591667
• Log P: 6.5916677
• Molar Refractivity: 141.0706 cm^3
• Polarizability: 55.46128 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds