2-({[(2R,5Z,14S,15S)-14-ethynyl-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)-N-[2-(4-hydroxyphenyl)ethyl]acetamide

• ChemBase ID: 201155
• Molecular Formular: C31H40N2O4
• Molecular Mass: 504.6603
• Monoisotopic Mass: 504.29880777
• SMILES: [C@@]12(C(=C/C(=N\OCC(=O)NCCc3ccc(cc3)O)/CC2)CCC2C1CC[C@]1(C2CC[C@@]1(C#C)O)C)C
• Canonical SMILES: C#C[C@@]1(O)CCC2[C@]1(C)CCC1C2CCC2=C/C(=N\OCC(=O)NCCc3ccc(cc3)O)/CC[C@]12C
• InChI: InChI=1S/C31H40N2O4/c1-4-31(36)17-13-27-25-10-7-22-19-23(11-15-29(22,2)26(25)12-16-30(27,31)3)33-37-20-28(35)32-18-14-21-5-8-24(34)9-6-21/h1,5-6,8-9,19,25-27,34,36H,7,10-18,20H2,2-3H3,(H,32,35)/b33-23-/t25?,26?,27?,29-,30-,31+/m0/s1
• InChIKey: NJGWSWKGLBTOIW-OXFLHPDGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(2R,5Z,14S,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-[2-(4-hydroxyphenyl)ethyl]acetamide
• IUPAC Traditional name: 2-({[(2R,5Z,14S,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-[2-(4-hydroxyphenyl)ethyl]acetamide

Database IDs

• PubChem SID: 164257065
• PubChem CID: 16399791

CALCULATED PROPERTIES

• Acid pKa: 9.504587
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 4.502704
• LogD (pH = 7.4): 4.505542
• Log P: 4.5090013
• Molar Refractivity: 144.3556 cm^3
• Polarizability: 55.964622 Å^3
• Polar Surface Area: 91.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Isomers
• Classification: Rare Derivatives of Natural Compounds