methyl 2-[2-({[(2R,5Z,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)acetamido]-3-(4-hydroxyphenyl)propanoate

• ChemBase ID: 186263
• Molecular Formular: C33H44N2O6
• Molecular Mass: 564.71226
• Monoisotopic Mass: 564.31993714
• SMILES: [C@@]12(C(C3C([C@@]4(C(=C/C(=N\OCC(=O)NC(C(=O)OC)Cc5ccc(cc5)O)/CC4)CC3)C)CC2)CCC1C(=O)C)C
• Canonical SMILES: COC(=O)C(Cc1ccc(cc1)O)NC(=O)CO/N=C\1/CC[C@]2(C(=C1)CCC1C2CC[C@]2(C1CCC2C(=O)C)C)C
• InChI: InChI=1S/C33H44N2O6/c1-20(36)26-11-12-27-25-10-7-22-18-23(13-15-32(22,2)28(25)14-16-33(26,27)3)35-41-19-30(38)34-29(31(39)40-4)17-21-5-8-24(37)9-6-21/h5-6,8-9,18,25-29,37H,7,10-17,19H2,1-4H3,(H,34,38)/b35-23-/t25?,26?,27?,28?,29?,32-,33+/m0/s1
• InChIKey: JPWWVSGLQAUOEU-ZRGVELABSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[2-({[(2R,5Z,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)acetamido]-3-(4-hydroxyphenyl)propanoate
• IUPAC Traditional name: methyl 2-[2-({[(2R,5Z,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)acetamido]-3-(4-hydroxyphenyl)propanoate

Database IDs

• PubChem SID: 164242173
• PubChem CID: 16396529

CALCULATED PROPERTIES

• Acid pKa: 9.502346
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 4.969936
• LogD (pH = 7.4): 4.9726896
• Log P: 4.9761643
• Molar Refractivity: 155.7603 cm^3
• Polarizability: 60.97717 Å^3
• Polar Surface Area: 114.29 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds