ethyl 2-[2-({[(2R,5E,10R,14S,15S)-14-hydroxy-2,14,15-trimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)acetamido]-3-(4-hydroxyphenyl)propanoate

• ChemBase ID: 221721
• Molecular Formular: C33H46N2O6
• Molecular Mass: 566.72814
• Monoisotopic Mass: 566.3355872
• SMILES: [C@@]12(C(=C/C(=N/OCC(=O)NC(C(=O)OCC)Cc3ccc(cc3)O)/CC2)CC[C@@H]2C1CC[C@]1(C2CC[C@@]1(O)C)C)C
• Canonical SMILES: CCOC(=O)C(Cc1ccc(cc1)O)NC(=O)CO/N=C/1\CC[C@]2(C(=C1)CC[C@@H]1C2CC[C@]2(C1CC[C@]2(C)O)C)C
• InChI: InChI=1S/C33H46N2O6/c1-5-40-30(38)28(18-21-6-9-24(36)10-7-21)34-29(37)20-41-35-23-12-15-31(2)22(19-23)8-11-25-26(31)13-16-32(3)27(25)14-17-33(32,4)39/h6-7,9-10,19,25-28,36,39H,5,8,11-18,20H2,1-4H3,(H,34,37)/b35-23+/t25-,26?,27?,28?,31+,32+,33+/m1/s1
• InChIKey: RRLQCDVGNBTFIN-JLEACLLJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[2-({[(2R,5E,10R,14S,15S)-14-hydroxy-2,14,15-trimethyltetracyclo[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: ethyl 2-[2-({[(2R,5E,10R,14S,15S)-14-hydroxy-2,14,15-trimethyltetracyclo[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: 164277631
• PubChem CID: 42648881

CALCULATED PROPERTIES

• Acid pKa: 9.502492
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 4.8251987
• LogD (pH = 7.4): 4.8269076
• Log P: 4.830368
• Molar Refractivity: 156.8716 cm^3
• Polarizability: 61.52198 Å^3
• Polar Surface Area: 117.45 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds