4-[2-({[(2R,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)acetamido]-3-phenylbutanoic acid

• ChemBase ID: 199336
• Molecular Formular: C33H44N2O5
• Molecular Mass: 548.71286
• Monoisotopic Mass: 548.32502252
• SMILES: [C@@]12(C(C3C([C@@]4(C(=CC(=NOCC(=O)NCC(CC(=O)O)c5ccccc5)CC4)CC3)C)CC2)CCC1C(=O)C)C
• Canonical SMILES: O=C(CON=C1CC[C@]2(C(=C1)CCC1C2CC[C@]2(C1CCC2C(=O)C)C)C)NCC(c1ccccc1)CC(=O)O
• InChI: InChI=1S/C33H44N2O5/c1-21(36)27-11-12-28-26-10-9-24-18-25(13-15-32(24,2)29(26)14-16-33(27,28)3)35-40-20-30(37)34-19-23(17-31(38)39)22-7-5-4-6-8-22/h4-8,18,23,26-29H,9-17,19-20H2,1-3H3,(H,34,37)(H,38,39)/t23?,26?,27?,28?,29?,32-,33+/m0/s1
• InChIKey: APYIVIUDKTVWSJ-MFSIBVTKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-({[(2R,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)acetamido]-3-phenylbutanoic acid
• IUPAC Traditional name: 4-[2-({[(2R,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)acetamido]-3-phenylbutanoic acid

Database IDs

• PubChem SID: 164255246
• PubChem CID: 71753161

CALCULATED PROPERTIES

• Acid pKa: 4.3144765
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.6246178
• LogD (pH = 7.4): 1.9111484
• Log P: 4.5531487
• Molar Refractivity: 153.9184 cm^3
• Polarizability: 60.109474 Å^3
• Polar Surface Area: 105.06 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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