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

• ChemBase ID: 199164
• Molecular Formular: C30H40N2O6
• Molecular Mass: 524.6484
• Monoisotopic Mass: 524.28863701
• SMILES: [C@@]12(C(=CC(=NOCC(=O)NC(C(=O)O)C(c3ccccc3)O)CC2)CCC2C1CC[C@]1(C2CCC1O)C)C
• Canonical SMILES: O=C(NC(C(c1ccccc1)O)C(=O)O)CON=C1CC[C@]2(C(=C1)CCC1C2CC[C@]2(C1CCC2O)C)C
• InChI: InChI=1S/C30H40N2O6/c1-29-14-12-20(16-19(29)8-9-21-22-10-11-24(33)30(22,2)15-13-23(21)29)32-38-17-25(34)31-26(28(36)37)27(35)18-6-4-3-5-7-18/h3-7,16,21-24,26-27,33,35H,8-15,17H2,1-2H3,(H,31,34)(H,36,37)/t21?,22?,23?,24?,26?,27?,29-,30-/m0/s1
• InChIKey: CHCPHKIHFYDASB-WWLRELCTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-2-[2-({[(2R,15S)-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-phenylpropanoic acid
• IUPAC Traditional name: 3-hydroxy-2-[2-({[(2R,15S)-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-phenylpropanoic acid

Database IDs

• PubChem SID: 164255074
• PubChem CID: 71753158

CALCULATED PROPERTIES

• Acid pKa: 3.828532
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 1.5070686
• LogD (pH = 7.4): 0.07964367
• Log P: 2.7477434
• Molar Refractivity: 141.9423 cm^3
• Polarizability: 55.76994 Å^3
• Polar Surface Area: 128.45 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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