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

• ChemBase ID: 193528
• Molecular Formular: C36H52N2O4
• Molecular Mass: 576.80908
• Monoisotopic Mass: 576.39270815
• SMILES: [C@@]12(C(=C/C(=N/OCC(=O)NCCC3(CC(OCC3)(C)C)c3ccccc3)/CC2)CCC2C1CC[C@]1(C2CCC1O)C)C
• Canonical SMILES: O=C(NCCC1(CCOC(C1)(C)C)c1ccccc1)CO/N=C/1\CC[C@]2(C(=C1)CCC1C2CC[C@]2(C1CCC2O)C)C
• InChI: InChI=1S/C36H52N2O4/c1-33(2)24-36(19-21-41-33,25-8-6-5-7-9-25)18-20-37-32(40)23-42-38-27-14-16-34(3)26(22-27)10-11-28-29-12-13-31(39)35(29,4)17-15-30(28)34/h5-9,22,28-31,39H,10-21,23-24H2,1-4H3,(H,37,40)/t28?,29?,30?,31?,34-,35-,36?/m0/s1
• InChIKey: VZPAJJOLRAYDSO-HTFFRMDVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-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)acetamide
• IUPAC Traditional name: N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-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)acetamide

Database IDs

• PubChem SID: 164249438
• PubChem CID: 16398128

CALCULATED PROPERTIES

• Acid pKa: 15.356057
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 5.56091
• LogD (pH = 7.4): 5.5669084
• Log P: 5.566985
• Molar Refractivity: 167.1359 cm^3
• Polarizability: 65.6315 Å^3
• Polar Surface Area: 80.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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