N-[(2S,7S,14S,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]formamide

• ChemBase ID: 187301
• Molecular Formular: C20H33NO2
• Molecular Mass: 319.48152
• Monoisotopic Mass: 319.2511293
• SMILES: [C@]12(C3C(C4[C@](CC3)([C@H](CC4)NC=O)C)CC[C@H]1CC(CC2)O)C
• Canonical SMILES: O=CN[C@H]1CCC2[C@]1(C)CCC1C2CC[C@@H]2[C@]1(C)CCC(C2)O
• InChI: InChI=1S/C20H33NO2/c1-19-9-7-14(23)11-13(19)3-4-15-16-5-6-18(21-12-22)20(16,2)10-8-17(15)19/h12-18,23H,3-11H2,1-2H3,(H,21,22)/t13-,14?,15?,16?,17?,18-,19-,20-/m0/s1
• InChIKey: YFIVNBTYXVUCHU-TXCWLRRLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S,7S,14S,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]formamide
• IUPAC Traditional name: N-[(2S,7S,14S,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]formamide

Database IDs

• PubChem SID: 164243211
• PubChem CID: 16396788

CALCULATED PROPERTIES

• Acid pKa: 16.252975
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.8670166
• LogD (pH = 7.4): 2.8670228
• Log P: 2.867023
• Molar Refractivity: 91.242 cm^3
• Polarizability: 36.47645 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Conformers
• Classification: Derivatives & analogs of Natural Compounds