2-({[(1S,2R,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-[(4-methoxyphenyl)methyl]acetamide

• ChemBase ID: 210207
• Molecular Formular: C31H40N2O4
• Molecular Mass: 504.6603
• Monoisotopic Mass: 504.29880777
• SMILES: [C@@]12(C(=C/C(=N/OCC(=O)NCc3ccc(cc3)OC)/CC2)CC[C@@H]2[C@@H]1CC[C@]1([C@H]2CC[C@]1(C#C)O)C)C
• Canonical SMILES: COc1ccc(cc1)CNC(=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/C31H40N2O4/c1-5-31(35)17-14-27-25-11-8-22-18-23(12-15-29(22,2)26(25)13-16-30(27,31)3)33-37-20-28(34)32-19-21-6-9-24(36-4)10-7-21/h1,6-7,9-10,18,25-27,35H,8,11-17,19-20H2,2-4H3,(H,32,34)/t25-,26+,27+,29+,30+,31+/m1/s1
• InChIKey: ZPAWPHXIDYLVMD-BWYFLFFXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(1S,2R,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-[(4-methoxyphenyl)methyl]acetamide
• IUPAC Traditional name: 2-({[(1S,2R,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-[(4-methoxyphenyl)methyl]acetamide

Database IDs

• PubChem SID: 164266117
• PubChem CID: 16403180

CALCULATED PROPERTIES

• Acid pKa: 14.123542
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.3614326
• LogD (pH = 7.4): 4.3661733
• Log P: 4.3662343
• Molar Refractivity: 144.0829 cm^3
• Polarizability: 56.034325 Å^3
• Polar Surface Area: 80.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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