methyl 2-[2-({[(2R,14S,15S)-14-hydroxy-2,14,15-trimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-5-ylidene]amino}oxy)acetamido]-3-(4-hydroxyphenyl)propanoate

• ChemBase ID: 191863
• Molecular Formular: C32H42N2O6
• Molecular Mass: 550.68568
• Monoisotopic Mass: 550.30428707
• SMILES: [C@@]12(C(=C/C(=N/OCC(=O)NC(C(=O)OC)Cc3ccc(cc3)O)/C=C2)CCC2C1CC[C@]1(C2CC[C@@]1(O)C)C)C
• Canonical SMILES: COC(=O)C(Cc1ccc(cc1)O)NC(=O)CO/N=C/1\C=C[C@]2(C(=C1)CCC1C2CC[C@]2(C1CC[C@]2(C)O)C)C
• InChI: InChI=1S/C32H42N2O6/c1-30-14-11-22(18-21(30)7-10-24-25(30)12-15-31(2)26(24)13-16-32(31,3)38)34-40-19-28(36)33-27(29(37)39-4)17-20-5-8-23(35)9-6-20/h5-6,8-9,11,14,18,24-27,35,38H,7,10,12-13,15-17,19H2,1-4H3,(H,33,36)/t24?,25?,26?,27?,30-,31-,32-/m0/s1
• InChIKey: CWWFMLSGAXITSE-XEUMIDKDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[2-({[(2R,14S,15S)-14-hydroxy-2,14,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-5-ylidene]amino}oxy)acetamido]-3-(4-hydroxyphenyl)propanoate
• IUPAC Traditional name: methyl 2-[2-({[(2R,14S,15S)-14-hydroxy-2,14,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-5-ylidene]amino}oxy)acetamido]-3-(4-hydroxyphenyl)propanoate

Database IDs

• PubChem SID: 164247773
• PubChem CID: 16397745

CALCULATED PROPERTIES

• Acid pKa: 9.502253
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 4.4565988
• LogD (pH = 7.4): 4.4677978
• Log P: 4.4713836
• Molar Refractivity: 153.2163 cm^3
• Polarizability: 59.439632 Å^3
• Polar Surface Area: 117.45 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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