2-({[(1S,2R,5E,10R,11S,14R,15S)-14-ethynyl-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)-N-(1-phenylethyl)acetamide

• ChemBase ID: 209827
• Molecular Formular: C31H40N2O3
• Molecular Mass: 488.6609
• Monoisotopic Mass: 488.30389315
• SMILES: [C@@]12(C(=C/C(=N/OCC(=O)NC(c3ccccc3)C)/CC2)CC[C@@H]2[C@@H]1CC[C@]1([C@H]2CC[C@]1(C#C)O)C)C
• Canonical SMILES: CC(c1ccccc1)NC(=O)CO/N=C/1\CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@]2(O)C#C)C)C
• InChI: InChI=1S/C31H40N2O3/c1-5-31(35)18-15-27-25-12-11-23-19-24(13-16-29(23,3)26(25)14-17-30(27,31)4)33-36-20-28(34)32-21(2)22-9-7-6-8-10-22/h1,6-10,19,21,25-27,35H,11-18,20H2,2-4H3,(H,32,34)/b33-24+/t21?,25-,26+,27+,29+,30+,31+/m1/s1
• InChIKey: HLOVBOMRFHSFEN-VLJKKZJOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265737
• PubChem CID: 16402977

CALCULATED PROPERTIES

• Acid pKa: 13.771064
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.9325376
• LogD (pH = 7.4): 4.9403796
• Log P: 4.94048
• Molar Refractivity: 142.0385 cm^3
• Polarizability: 55.361263 Å^3
• Polar Surface Area: 70.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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