(2R,14R,15S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-ene-14-carbonitrile

• ChemBase ID: 184790
• Molecular Formular: C20H27NO3
• Molecular Mass: 329.43328
• Monoisotopic Mass: 329.19909373
• SMILES: [C@]12(C(C3C([C@@]4(C(=CC(=O)CC4)CC3)C)C(C1)O)CC[C@@]2(C#N)O)C
• Canonical SMILES: N#C[C@@]1(O)CCC2[C@]1(C)CC(O)C1C2CCC2=CC(=O)CC[C@]12C
• InChI: InChI=1S/C20H27NO3/c1-18-7-5-13(22)9-12(18)3-4-14-15-6-8-20(24,11-21)19(15,2)10-16(23)17(14)18/h9,14-17,23-24H,3-8,10H2,1-2H3/t14?,15?,16?,17?,18-,19-,20-/m0/s1
• InChIKey: SWAJIWWXRRYRDI-YAQFZYRKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,14R,15S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-ene-14-carbonitrile
• IUPAC Traditional name: (2R,14R,15S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-ene-14-carbonitrile

Database IDs

• PubChem SID: 164240700
• PubChem CID: 16396083

CALCULATED PROPERTIES

• Acid pKa: 11.861376
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8207376
• LogD (pH = 7.4): 1.8207228
• Log P: 1.8207378
• Molar Refractivity: 91.126 cm^3
• Polarizability: 35.571365 Å^3
• Polar Surface Area: 81.32 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds