2-({[(1S,2R,10S,11S,14S,15S)-14-acetyl-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: 208905
• Molecular Formular: C31H42N2O4
• Molecular Mass: 506.67618
• Monoisotopic Mass: 506.31445783
• SMILES: [C@@]12([C@H]([C@H]3[C@@H]([C@@]4(C(=CC(=NOCC(=O)NCCc5ccc(cc5)O)CC4)CC3)C)CC2)CC[C@@H]1C(=O)C)C
• Canonical SMILES: O=C(CON=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2C(=O)C)C)C)NCCc1ccc(cc1)O
• InChI: InChI=1S/C31H42N2O4/c1-20(34)26-10-11-27-25-9-6-22-18-23(12-15-30(22,2)28(25)13-16-31(26,27)3)33-37-19-29(36)32-17-14-21-4-7-24(35)8-5-21/h4-5,7-8,18,25-28,35H,6,9-17,19H2,1-3H3,(H,32,36)/t25-,26+,27-,28-,30-,31+/m0/s1
• InChIKey: KGBLDQMBZWQJJO-BSNOVMAWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(1S,2R,10S,11S,14S,15S)-14-acetyl-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-({[(1S,2R,10S,11S,14S,15S)-14-acetyl-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: 164264815
• PubChem CID: 71753214

CALCULATED PROPERTIES

• Acid pKa: 9.504587
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 5.13171
• LogD (pH = 7.4): 5.1368413
• Log P: 5.140331
• Molar Refractivity: 145.1613 cm^3
• Polarizability: 56.51483 Å^3
• Polar Surface Area: 87.99 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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