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

• ChemBase ID: 199201
• Molecular Formular: C31H40N2O5
• Molecular Mass: 520.6597
• Monoisotopic Mass: 520.29372239
• SMILES: [C@@]12(C(C3C([C@@]4(C(=CC(=NOCC(=O)NCc5ccc(C(=O)O)cc5)CC4)CC3)C)CC2)CCC1C(=O)C)C
• Canonical SMILES: O=C(NCc1ccc(cc1)C(=O)O)CON=C1CC[C@]2(C(=C1)CCC1C2CC[C@]2(C1CCC2C(=O)C)C)C
• InChI: InChI=1S/C31H40N2O5/c1-19(34)25-10-11-26-24-9-8-22-16-23(12-14-30(22,2)27(24)13-15-31(25,26)3)33-38-18-28(35)32-17-20-4-6-21(7-5-20)29(36)37/h4-7,16,24-27H,8-15,17-18H2,1-3H3,(H,32,35)(H,36,37)/t24?,25?,26?,27?,30-,31+/m0/s1
• InChIKey: JWCOSNOSGWGQBB-YXBMBZFXSA-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]methyl}benzoic 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]methyl}benzoic acid

Database IDs

• PubChem SID: 164255111
• PubChem CID: 71753159

CALCULATED PROPERTIES

• Acid pKa: 4.211161
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.359916
• LogD (pH = 7.4): 1.6925069
• Log P: 4.3781905
• Molar Refractivity: 145.6816 cm^3
• Polarizability: 56.398945 Å^3
• Polar Surface Area: 105.06 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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