methyl 2-[2-({[(1S,2R,5Z,10R,11S,14R,15S)-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)acetamido]-3-(4-hydroxyphenyl)propanoate

• ChemBase ID: 209137
• Molecular Formular: C31H42N2O6
• Molecular Mass: 538.67498
• Monoisotopic Mass: 538.30428707
• SMILES: [C@@]12(C(=C/C(=N\OCC(=O)NC(C(=O)OC)Cc3ccc(cc3)O)/CC2)CC[C@@H]2[C@@H]1CC[C@]1([C@H]2CC[C@H]1O)C)C
• Canonical SMILES: COC(=O)C(Cc1ccc(cc1)O)NC(=O)CO/N=C\1/CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@H]2O)C)C
• InChI: InChI=1S/C31H42N2O6/c1-30-14-12-21(17-20(30)6-9-23-24-10-11-27(35)31(24,2)15-13-25(23)30)33-39-18-28(36)32-26(29(37)38-3)16-19-4-7-22(34)8-5-19/h4-5,7-8,17,23-27,34-35H,6,9-16,18H2,1-3H3,(H,32,36)/b33-21-/t23-,24-,25-,26?,27+,30-,31-/m0/s1
• InChIKey: MAEPYJUICLHISC-QXXRUWQXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[2-({[(1S,2R,5Z,10R,11S,14R,15S)-14-hydroxy-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-({[(1S,2R,5Z,10R,11S,14R,15S)-14-hydroxy-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: 164265047
• PubChem CID: 16402623

CALCULATED PROPERTIES

• Acid pKa: 9.502346
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 4.1874604
• LogD (pH = 7.4): 4.1895175
• Log P: 4.192983
• Molar Refractivity: 147.4848 cm^3
• Polarizability: 57.845303 Å^3
• Polar Surface Area: 117.45 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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