(2R,14S,15S)-14-cyano-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl acetate

• ChemBase ID: 183630
• Molecular Formular: C22H29NO3
• Molecular Mass: 355.47056
• Monoisotopic Mass: 355.21474379
• SMILES: [C@@]12(C(=CC(=O)CC2)CCC2C1CC[C@@]1([C@@](C#N)(OC(=O)C)CCC21)C)C
• Canonical SMILES: N#C[C@@]1(CCC2[C@]1(C)CCC1C2CCC2=CC(=O)CC[C@]12C)OC(=O)C
• InChI: InChI=1S/C22H29NO3/c1-14(24)26-22(13-23)11-8-19-17-5-4-15-12-16(25)6-9-20(15,2)18(17)7-10-21(19,22)3/h12,17-19H,4-11H2,1-3H3/t17?,18?,19?,20-,21-,22+/m0/s1
• InChIKey: UJVLVOCWWBXPQK-PFEWIQSNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,14S,15S)-14-cyano-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl acetate
• IUPAC Traditional name: (2R,14S,15S)-14-cyano-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl acetate

Database IDs

• PubChem SID: 164239540
• PubChem CID: 16395755

CALCULATED PROPERTIES

• Acid pKa: 19.086306
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.570628
• LogD (pH = 7.4): 3.570628
• Log P: 3.570628
• Molar Refractivity: 98.685 cm^3
• Polarizability: 38.77567 Å^3
• Polar Surface Area: 67.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds