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

• ChemBase ID: 189244
• Molecular Formular: C27H37N3O3
• Molecular Mass: 451.60098
• Monoisotopic Mass: 451.28349206
• SMILES: [C@@]12(C(=CC(=NOCC(=O)NCc3ncccc3)CC2)CCC2C1CC[C@]1(C2CCC1O)C)C
• Canonical SMILES: O=C(NCc1ccccn1)CON=C1CC[C@]2(C(=C1)CCC1C2CC[C@]2(C1CCC2O)C)C
• InChI: InChI=1S/C27H37N3O3/c1-26-12-10-19(30-33-17-25(32)29-16-20-5-3-4-14-28-20)15-18(26)6-7-21-22-8-9-24(31)27(22,2)13-11-23(21)26/h3-5,14-15,21-24,31H,6-13,16-17H2,1-2H3,(H,29,32)/t21?,22?,23?,24?,26-,27-/m0/s1
• InChIKey: BGGUBFNGVWSMLV-BFJOXKSISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(2R,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-2-ylmethyl)acetamide
• IUPAC Traditional name: 2-({[(2R,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-2-ylmethyl)acetamide

Database IDs

• PubChem SID: 164245154
• PubChem CID: 71753125

CALCULATED PROPERTIES

• Acid pKa: 13.134754
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.2124665
• LogD (pH = 7.4): 3.2355525
• Log P: 3.2358532
• Molar Refractivity: 127.4708 cm^3
• Polarizability: 50.033115 Å^3
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Z/E Isomers
• Classification: Derivatives & analogs of Natural Compounds