4-{[2-({[(1S,2R,10R,11S,14R,15S)-14-acetyl-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: 208683
• Molecular Formular: C31H40N2O6
• Molecular Mass: 536.6591
• Monoisotopic Mass: 536.28863701
• SMILES: [C@]12([C@](CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=NOCC(=O)NCc4ccc(C(=O)O)cc4)CC3)CC1)C)CC2)(C(=O)C)O)C
• Canonical SMILES: O=C(NCc1ccc(cc1)C(=O)O)CON=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(O)C(=O)C)C)C
• InChI: InChI=1S/C31H40N2O6/c1-19(34)31(38)15-12-26-24-9-8-22-16-23(10-13-29(22,2)25(24)11-14-30(26,31)3)33-39-18-27(35)32-17-20-4-6-21(7-5-20)28(36)37/h4-7,16,24-26,38H,8-15,17-18H2,1-3H3,(H,32,35)(H,36,37)/t24-,25+,26+,29+,30+,31+/m1/s1
• InChIKey: QHTLRHOFUALKRJ-ZAAACUQVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2-({[(1S,2R,10R,11S,14R,15S)-14-acetyl-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-({[(1S,2R,10R,11S,14R,15S)-14-acetyl-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: 164264593
• PubChem CID: 71753208

CALCULATED PROPERTIES

• Acid pKa: 4.18407
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 2.613741
• LogD (pH = 7.4): 0.9450459
• Log P: 3.6608622
• Molar Refractivity: 147.0816 cm^3
• Polarizability: 57.035694 Å^3
• Polar Surface Area: 125.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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