2-({[(1S,2R,10S,11S,14S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)-N-(pyridin-3-ylmethyl)acetamide

• ChemBase ID: 210515
• Molecular Formular: C29H39N3O3
• Molecular Mass: 477.63826
• Monoisotopic Mass: 477.29914212
• SMILES: [C@@]12([C@H]([C@H]3[C@@H]([C@@]4(C(=CC(=NOCC(=O)NCc5cnccc5)CC4)CC3)C)CC2)CC[C@@H]1C(=O)C)C
• Canonical SMILES: O=C(NCc1cccnc1)CON=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2C(=O)C)C)C
• InChI: InChI=1S/C29H39N3O3/c1-19(33)24-8-9-25-23-7-6-21-15-22(10-12-28(21,2)26(23)11-13-29(24,25)3)32-35-18-27(34)31-17-20-5-4-14-30-16-20/h4-5,14-16,23-26H,6-13,17-18H2,1-3H3,(H,31,34)/t23-,24+,25-,26-,28-,29+/m0/s1
• InChIKey: PPCBNQNNGKVDBA-NEORWOPRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(1S,2R,10S,11S,14S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)-N-(pyridin-3-ylmethyl)acetamide
• IUPAC Traditional name: 2-({[(1S,2R,10S,11S,14S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)-N-(pyridin-3-ylmethyl)acetamide

Database IDs

• PubChem SID: 164266425
• PubChem CID: 71753241

CALCULATED PROPERTIES

• Acid pKa: 13.893847
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.8588722
• LogD (pH = 7.4): 3.9364705
• Log P: 3.9375625
• Molar Refractivity: 136.2685 cm^3
• Polarizability: 53.168167 Å^3
• Polar Surface Area: 80.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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