methyl 2-[2-({[(2R,5E,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-phenylpropanoate

• ChemBase ID: 192681
• Molecular Formular: C32H42N2O5
• Molecular Mass: 534.68628
• Monoisotopic Mass: 534.30937245
• SMILES: [C@@]12(C(=C/C(=N/OCC(=O)NC(C(=O)OC)Cc3ccccc3)/C=C2)CCC2C1CC[C@]1(C2CC[C@@]1(O)C)C)C
• Canonical SMILES: COC(=O)C(Cc1ccccc1)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/C32H42N2O5/c1-30-15-12-23(34-39-20-28(35)33-27(29(36)38-4)18-21-8-6-5-7-9-21)19-22(30)10-11-24-25(30)13-16-31(2)26(24)14-17-32(31,3)37/h5-9,12,15,19,24-27,37H,10-11,13-14,16-18,20H2,1-4H3,(H,33,35)/b34-23+/t24?,25?,26?,27?,30-,31-,32-/m0/s1
• InChIKey: DDHZWPSFJDFKDR-OEKQWYPWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[2-({[(2R,5E,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-phenylpropanoate
• IUPAC Traditional name: methyl 2-[2-({[(2R,5E,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-phenylpropanoate

Database IDs

• PubChem SID: 164248591
• PubChem CID: 16397895

CALCULATED PROPERTIES

• Acid pKa: 12.08911
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.75746
• LogD (pH = 7.4): 4.7747164
• Log P: 4.7749486
• Molar Refractivity: 151.2354 cm^3
• Polarizability: 58.82568 Å^3
• Polar Surface Area: 97.22 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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