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

• ChemBase ID: 188971
• Molecular Formular: C29H38N2O5
• Molecular Mass: 494.62242
• Monoisotopic Mass: 494.27807233
• SMILES: [C@@]12(C(=CC(=NOCC(=O)NCc3ccc(C(=O)O)cc3)CC2)CCC2C1CC[C@]1(C2CCC1O)C)C
• Canonical SMILES: O=C(NCc1ccc(cc1)C(=O)O)CON=C1CC[C@]2(C(=C1)CCC1C2CC[C@]2(C1CCC2O)C)C
• InChI: InChI=1S/C29H38N2O5/c1-28-13-11-21(31-36-17-26(33)30-16-18-3-5-19(6-4-18)27(34)35)15-20(28)7-8-22-23-9-10-25(32)29(23,2)14-12-24(22)28/h3-6,15,22-25,32H,7-14,16-17H2,1-2H3,(H,30,33)(H,34,35)/t22?,23?,24?,25?,28-,29-/m0/s1
• InChIKey: HMGVYGVXOSDALV-WEZGQCIMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[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]methyl}benzoic acid
• IUPAC Traditional name: 4-{[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]methyl}benzoic acid

Database IDs

• PubChem SID: 164244881
• PubChem CID: 71753123

CALCULATED PROPERTIES

• Acid pKa: 4.1948752
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.5774956
• LogD (pH = 7.4): 0.9093053
• Log P: 3.6130807
• Molar Refractivity: 137.4061 cm^3
• Polarizability: 53.26642 Å^3
• Polar Surface Area: 108.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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