methyl 2-[2-({[(2R,5Z,14S,15S)-14-ethynyl-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: 186032
• Molecular Formular: C33H42N2O6
• Molecular Mass: 562.69638
• Monoisotopic Mass: 562.30428707
• SMILES: [C@@]12(C(=C/C(=N\OCC(=O)NC(C(=O)OC)Cc3ccc(cc3)O)/CC2)CCC2C1CC[C@]1(C2CC[C@@]1(C#C)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(C1CC[C@]2(O)C#C)C)C
• InChI: InChI=1S/C33H42N2O6/c1-5-33(39)17-14-27-25-11-8-22-19-23(12-15-31(22,2)26(25)13-16-32(27,33)3)35-41-20-29(37)34-28(30(38)40-4)18-21-6-9-24(36)10-7-21/h1,6-7,9-10,19,25-28,36,39H,8,11-18,20H2,2-4H3,(H,34,37)/b35-23-/t25?,26?,27?,28?,31-,32-,33+/m0/s1
• InChIKey: NJUFAUPMRRDVBN-CNSIQLBLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[2-({[(2R,5Z,14S,15S)-14-ethynyl-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-({[(2R,5Z,14S,15S)-14-ethynyl-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: 164241942
• PubChem CID: 16396450

CALCULATED PROPERTIES

• Acid pKa: 9.502346
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 4.340072
• LogD (pH = 7.4): 4.3413787
• Log P: 4.344835
• Molar Refractivity: 154.9546 cm^3
• Polarizability: 60.42895 Å^3
• Polar Surface Area: 117.45 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds