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

• ChemBase ID: 182780
• Molecular Formular: C25H41NO3Si
• Molecular Mass: 431.68344
• Monoisotopic Mass: 431.28557071
• SMILES: [C@@]1([C@@]2(C(C3C([C@@]4(C(CC(OC(=O)C)CC4)CC3)C)CC2)CC1)C)(C#N)O[Si](C)(C)C
• Canonical SMILES: N#C[C@]1(CCC2[C@]1(C)CCC1C2CCC2[C@]1(C)CCC(C2)OC(=O)C)O[Si](C)(C)C
• InChI: InChI=1S/C25H41NO3Si/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/h18-22H,7-15H2,1-6H3/t18?,19?,20?,21?,22?,23-,24-,25-/m0/s1
• InChIKey: HFIRUZWOLLSWDK-JTSCEWNGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164238690
• PubChem CID: 16395531

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.0535
• LogD (pH = 7.4): 5.0535
• Log P: 5.0535
• Molar Refractivity: 115.0123 cm^3
• Polarizability: 48.091434 Å^3
• Polar Surface Area: 59.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds