(2R,7R,15S)-2,15-dimethyl-5,14-dioxotetracyclo[8.7.0.02,7.011,15]heptadecane-7-carbonitrile

• ChemBase ID: 183792
• Molecular Formular: C20H27NO2
• Molecular Mass: 313.43388
• Monoisotopic Mass: 313.20417911
• SMILES: [C@@]12([C@](C#N)(CC(=O)CC2)CCC2C1CC[C@]1(C2CCC1=O)C)C
• Canonical SMILES: N#C[C@]12CCC3C([C@@]2(C)CCC(=O)C1)CC[C@]1(C3CCC1=O)C
• InChI: InChI=1S/C20H27NO2/c1-18-8-7-16-14(15(18)3-4-17(18)23)6-10-20(12-21)11-13(22)5-9-19(16,20)2/h14-16H,3-11H2,1-2H3/t14?,15?,16?,18-,19+,20-/m0/s1
• InChIKey: JLTXGDODGVGDDX-YEDVKPHSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,7R,15S)-2,15-dimethyl-5,14-dioxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane-7-carbonitrile
• IUPAC Traditional name: (2R,7R,15S)-2,15-dimethyl-5,14-dioxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane-7-carbonitrile

Database IDs

• PubChem SID: 164239702
• PubChem CID: 16395795

CALCULATED PROPERTIES

• Acid pKa: 18.06595
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.524474
• LogD (pH = 7.4): 3.524474
• Log P: 3.524474
• Molar Refractivity: 87.9524 cm^3
• Polarizability: 34.637726 Å^3
• Polar Surface Area: 57.93 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds