2-({[(2R,5Z,15S)-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)-N-(pyridin-4-ylmethyl)acetamide

• ChemBase ID: 189277
• Molecular Formular: C27H37N3O3
• Molecular Mass: 451.60098
• Monoisotopic Mass: 451.28349206
• SMILES: [C@@]12(C(=C/C(=N\OCC(=O)NCc3ccncc3)/CC2)CCC2C1CC[C@]1(C2CCC1O)C)C
• Canonical SMILES: OC1CCC2[C@]1(C)CCC1C2CCC2=C/C(=N\OCC(=O)NCc3ccncc3)/CC[C@]12C
• InChI: InChI=1S/C27H37N3O3/c1-26-11-7-20(30-33-17-25(32)29-16-18-9-13-28-14-10-18)15-19(26)3-4-21-22-5-6-24(31)27(22,2)12-8-23(21)26/h9-10,13-15,21-24,31H,3-8,11-12,16-17H2,1-2H3,(H,29,32)/b30-20-/t21?,22?,23?,24?,26-,27-/m0/s1
• InChIKey: IMDXPIWXMDFASW-BKQHLPELSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(2R,5Z,15S)-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)-N-(pyridin-4-ylmethyl)acetamide
• IUPAC Traditional name: 2-({[(2R,5Z,15S)-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)-N-(pyridin-4-ylmethyl)acetamide

Database IDs

• PubChem SID: 164245187
• PubChem CID: 42648562

CALCULATED PROPERTIES

• Acid pKa: 13.977617
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.0393634
• LogD (pH = 7.4): 3.1526926
• Log P: 3.1543813
• Molar Refractivity: 127.993 cm^3
• Polarizability: 50.032017 Å^3
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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