2-({[(2R,14R,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-phenyl-2-(propan-2-yl)oxan-4-yl]ethyl}acetamide

• ChemBase ID: 190259
• Molecular Formular: C39H54N2O4
• Molecular Mass: 614.85706
• Monoisotopic Mass: 614.40835822
• SMILES: [C@@]12(C(=C/C(=N/OCC(=O)NCCC3(CC(OCC3)C(C)C)c3ccccc3)/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)NCCC3(CCOC(C3)C(C)C)c3ccccc3)/CC[C@]12C
• InChI: InChI=1S/C39H54N2O4/c1-6-39(43)19-16-33-31-13-12-29-24-30(14-17-36(29,4)32(31)15-18-37(33,39)5)41-45-26-35(42)40-22-20-38(28-10-8-7-9-11-28)21-23-44-34(25-38)27(2)3/h1,7-11,24,27,31-34,43H,12-23,25-26H2,2-5H3,(H,40,42)/t31?,32?,33?,34?,36-,37-,38?,39-/m0/s1
• InChIKey: JISYTCWHNSEYLK-UHXKVHPOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(2R,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-{2-[4-phenyl-2-(propan-2-yl)oxan-4-yl]ethyl}acetamide
• IUPAC Traditional name: 2-({[(2R,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-[2-(2-isopropyl-4-phenyloxan-4-yl)ethyl]acetamide

Database IDs

• PubChem SID: 164246169
• PubChem CID: 16397477

CALCULATED PROPERTIES

• Acid pKa: 15.3827305
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 6.3197803
• LogD (pH = 7.4): 6.32568
• Log P: 6.3257556
• Molar Refractivity: 178.9631 cm^3
• Polarizability: 70.06107 Å^3
• Polar Surface Area: 80.15 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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