(2R,15S)-14-cyano-2,15-dimethyl-14-[(trimethylsilyl)oxy]tetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl acetate

• ChemBase ID: 186325
• Molecular Formular: C25H39NO3Si
• Molecular Mass: 429.66756
• Monoisotopic Mass: 429.26992065
• SMILES: C1([C@@]2(C(C3C([C@@]4(C(=CC3)CC(OC(=O)C)CC4)C)CC2)CC1)C)(C#N)O[Si](C)(C)C
• Canonical SMILES: N#CC1(CCC2[C@]1(C)CCC1C2CC=C2[C@]1(C)CCC(C2)OC(=O)C)O[Si](C)(C)C
• InChI: InChI=1S/C25H39NO3Si/c1-17(27)28-19-9-12-23(2)18(15-19)7-8-20-21(23)10-13-24(3)22(20)11-14-25(24,16-26)29-30(4,5)6/h7,19-22H,8-15H2,1-6H3/t19?,20?,21?,22?,23-,24-,25?/m0/s1
• InChIKey: VSNTYDAJMLTELQ-FFDZAZCNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,15S)-14-cyano-2,15-dimethyl-14-[(trimethylsilyl)oxy]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl acetate
• IUPAC Traditional name: (2R,15S)-14-cyano-2,15-dimethyl-14-[(trimethylsilyl)oxy]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl acetate

Database IDs

• PubChem SID: 164242235
• PubChem CID: 16396551

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.6162
• LogD (pH = 7.4): 4.6162
• Log P: 4.6162
• Molar Refractivity: 115.8623 cm^3
• Polarizability: 47.84909 Å^3
• Polar Surface Area: 59.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds