2-({[(2R,15S)-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: 193081
• Molecular Formular: C37H54N2O4
• Molecular Mass: 590.83566
• Monoisotopic Mass: 590.40835822
• SMILES: [C@@]12(C(=CC(=NOCC(=O)NCCC3(CC(OCC3)C(C)C)c3ccccc3)CC2)CCC2C1CC[C@]1(C2CCC1O)C)C
• Canonical SMILES: O=C(CON=C1CC[C@]2(C(=C1)CCC1C2CC[C@]2(C1CCC2O)C)C)NCCC1(CCOC(C1)C(C)C)c1ccccc1
• InChI: InChI=1S/C37H54N2O4/c1-25(2)32-23-37(19-21-42-32,26-8-6-5-7-9-26)18-20-38-34(41)24-43-39-28-14-16-35(3)27(22-28)10-11-29-30-12-13-33(40)36(30,4)17-15-31(29)35/h5-9,22,25,29-33,40H,10-21,23-24H2,1-4H3,(H,38,41)/t29?,30?,31?,32?,33?,35-,36-,37?/m0/s1
• InChIKey: LXJJPMRXQSENFL-VEUANSGZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(2R,15S)-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,15S)-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: 164248991
• PubChem CID: 71753142

CALCULATED PROPERTIES

• Acid pKa: 15.3827305
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 6.166973
• LogD (pH = 7.4): 6.1738157
• Log P: 6.1739035
• Molar Refractivity: 171.4933 cm^3
• Polarizability: 67.474304 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: Derivatives & analogs of Natural Compounds