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-2-ylmethyl)acetamide

• ChemBase ID: 209751
• 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)NCc5ncccc5)CC4)CC3)C)CC2)CC[C@@H]1C(=O)C)C
• Canonical SMILES: O=C(NCc1ccccn1)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)24-9-10-25-23-8-7-20-16-21(11-13-28(20,2)26(23)12-14-29(24,25)3)32-35-18-27(34)31-17-22-6-4-5-15-30-22/h4-6,15-16,23-26H,7-14,17-18H2,1-3H3,(H,31,34)/t23-,24+,25-,26-,28-,29+/m0/s1
• InChIKey: TXJDQLXYLPFIEE-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-2-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-2-ylmethyl)acetamide

Database IDs

• PubChem SID: 164265661
• PubChem CID: 71753228

CALCULATED PROPERTIES

• Acid pKa: 13.134754
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.994834
• LogD (pH = 7.4): 4.0187235
• Log P: 4.0190344
• Molar Refractivity: 135.7463 cm^3
• Polarizability: 53.169014 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